##TITLE= N2F2
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 4
##TITLE= cis-N2F2(Z)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:31:56.0440 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="cN2F2" type="MOL">
Cis-N2F2
__Jmol-14_02041519213D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.04  2015-02-04 07:47 EXTRACT: ({0:31})
  4  3  0  0  0  0              1 V2000
   0.00000   0.62246   0.66361 N   0  0  0  0  0  0
   0.00000   1.32221  -0.51614 F   0  0  0  0  0  0
   0.00000  -0.62246   0.66361 N   0  0  0  0  0  0
   0.00000  -1.32221  -0.51614 F   0  0  0  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
M  END
</ModelData>
<ModelData id="C1" type="XYZVIB" baseModel="cN2F2" vibrationScale=".5">
4
Model[1]: PATH=Calculation 1;Input;Convg=0.2973D-08;-V/T=2.0037;Energy=NaN;Range=M.O.s;E(RHF)=-307.564599541 A.U.;PATH=Calculation 1;Input
N       0.00000      0.00000      0.00000
F       0.00000      0.00000      1.37166
N       1.07075      0.00000     -0.63509
F       2.27444      0.00000      0.02263
4
Model[2]: PATH=Calculation 1;Standard;Convg=0.2973D-08;-V/T=2.0037;Energy=-307.5646;Range=M.O.s;E(RHF)=-307.564599541 A.U.;PATH=Calculation 1;Standard
N       0.00000      0.62246      0.66361
F       0.00000      1.32221     -0.51614
N       0.00000     -0.62246      0.66361
F       0.00000     -1.32221     -0.51614
4
Model[3]: IRIntensity=1.6378 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.6503 AMU;ForceConstant=1.0128 mDyne/A;FreqValue=303.5906;Frequency=303.5906 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.02000     -0.19000
F       0.00000      1.32221     -0.51614      0.00000      0.67000      0.14000
N       0.00000     -0.62246      0.66361      0.00000     -0.02000     -0.19000
F       0.00000     -1.32221     -0.51614      0.00000     -0.67000      0.14000
4
Model[4]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.5399 AMU;ForceConstant=4.2412 mDyne/A;FreqValue=703.6226;Frequency=703.6226 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.67000      0.00000      0.00000
F       0.00000      1.32221     -0.51614     -0.23001      0.00000      0.00000
N       0.00000     -0.62246      0.66361     -0.67000      0.00000      0.00000
F       0.00000     -1.32221     -0.51614      0.23001      0.00000      0.00000
4
Model[5]: IRIntensity=85.7201 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=16.2718 AMU;ForceConstant=6.1981 mDyne/A;FreqValue=804.0590;Frequency=804.0590 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.51000      0.12000
F       0.00000      1.32221     -0.51614      0.00000     -0.38000      0.29000
N       0.00000     -0.62246      0.66361      0.00000      0.51000     -0.12000
F       0.00000     -1.32221     -0.51614      0.00000     -0.38000     -0.29000
4
Model[6]: IRIntensity=76.4095 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.9799 AMU;ForceConstant=9.3236 mDyne/A;FreqValue=995.1294;Frequency=995.1294 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.08000      0.54000
F       0.00000      1.32221     -0.51614      0.00000      0.19000     -0.40000
N       0.00000     -0.62246      0.66361      0.00000     -0.08000      0.54000
F       0.00000     -1.32221     -0.51614      0.00000     -0.19000     -0.40000
4
Model[7]: IRIntensity=144.1223 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.5082 AMU;ForceConstant=10.9878 mDyne/A;FreqValue=1133.7681;Frequency=1133.7681 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.01000      0.67000
F       0.00000      1.32221     -0.51614      0.00000     -0.01000     -0.22000
N       0.00000     -0.62246      0.66361      0.00000      0.01000     -0.67000
F       0.00000     -1.32221     -0.51614      0.00000     -0.01000      0.22000
4
Model[8]: IRIntensity=21.9232 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.0257 AMU;ForceConstant=22.0129 mDyne/A;FreqValue=1632.1156;Frequency=1632.1156 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.70000     -0.05000
F       0.00000      1.32221     -0.51614      0.00000     -0.03000      0.04000
N       0.00000     -0.62246      0.66361      0.00000     -0.70000     -0.05000
F       0.00000     -1.32221     -0.51614      0.00000      0.03000      0.04000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1- (~1632 cm-1)" peakShape="broad" model="C1.8" xMax="1650" xMin="1610"    />
<PeakData id="2" title="B1- (~1134 cm-1)" peakShape="broad" model="C1.7" xMax="1150" xMin="1110"    />
<PeakData id="3" title="A1- (~995 cm-1)" peakShape="broad" model="C1.6" xMax="1020" xMin="975"    />
<PeakData id="4" title="B1- (~804 cm-1)" peakShape="broad" model="C1.5" xMax="825" xMin="780"    />
<PeakData id="5" title="A2- Inactive (~704 cm-1)" peakShape="broad" model="C1.4" xMax="725" xMin="680"    />
<PeakData id="6" title="A1- (~304 cm-1)" peakShape="broad" model="C1.3" xMax="325" xMin="285"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 1.832116E+03
##FIRSTY= 9.873769E-01
##LASTX= 1.035906E+02
##NPOINTS= 2001
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
1832.1156I87476j17j18j20j22j23j24j26j28j30j31j33j35j36j39j40I85412
1817.4231I85267j46j48j50j53j54j57j58j61j64j66j68j70j73j76j78I82664
1802.7307I82481j86j89j92j94j98k00k04k07k10k13k17k20k23k27k31I79136
1788.0382I78898k42k46k49k54k59k62k67k71k76k80k86k90k95l01l05I74504
1773.3457I74187l22l27l34l40l45l53l58l65l72l79l86l94m01m08m16I68262
1758.6533I67830m42m49m59m68m77m87m97n07n18n28n39n51n62n74n87I59586
1743.9608I58974o25o40o53o68o83o98p15p30p48p65p83q01q20q40q61I47063
1729.2683I46161r25r48r71r96j021j047j075j102j131j160j192j223I32114
1717.1687I30823j325j363j400j439j481j522j566j611j658j707j758I12183
1705.9332I10318j921j980k041k105k171k239k311k385k462k543k626H82820
1694.6979H80016k899k998l100l207l318l435l556l683l814l952m096H37713
1683.4624H33312m564m735m911n097n289n491n700n919o146o383o630G65561
1672.227G58408p430p717q014q322q640q969r306r654j0009j0372j0743F48114
1660.9916F36617j1878j2258j2636j3006j3368j3715j4044j4349j4626E01869
1651.4847D86800j5222j5320j5356j5325j5218j5030j4756j4391j3935C38865
1641.9779C26130j1997j1168j0255r265q206p084n910m694l442k168q79B51480
1630.7424B53191K993M252N482O673P813Q897R912J0853J1712J2483J3164C61173
1619.5071C75413J4638J4942J5161J5295J5354J5340J5263J5129J4945E26196
1610.0001E40648J4155J3834J3493J3136J2769J2392J2014J1632J1252F66201
1600.4933F76704J0137R779R429R087Q756Q434Q122P822P530P250O980G76750
1589.2578G83220O229N999N776N564N360N164M977M796M624M459M300H44615
1578.0225H48618L862L729L600L478L359L246L138L033K934K837K746H87237
1566.787H89809K490K412K337K265K194K128K064K001J942J885J829I15132
1555.5516I16857J675J628J582J537J495J454J414J376J338J303J268I34162
1544.3162I35365J171J142J112J084J057J030J005R80R56R33R10Q89k0458I27912
1531.3523I28629O97O78O59O42O24O07N91N75N59N44N30N14N01M88M74I37773
1516.6598I38222M36M24M13M01L90L80L68L59L48L38L29L19L11L01K92I43915
1501.9673I44190K67K59K51K43K36K28K21K13K07K00J93J87J80J73J68I47577
1487.2749I47732J49J44J38J32J26J21J16J10J05J00R5R0Q5Q0P6P0O6I49597
1470.8539I49654N2M8M4L9L5L1K7K2J9J4J1OLjorj2j7k0k4k8l1l5l8m3I49696
1447.5188I49647n3n6o0o3o6p0p4p7q0q3q7r1r3r7j01j03j07j11j13j17I47824
1428.505I47701j27j30j34j37j40j43j47j51j53j57j60j64j67j70j74I45270
1413.8125I45090j84j88j91j94j98k01k05k08k12k15k19k23k26k30k34I41725
1399.1201I41484k44k49k52k56j1528l09l13l17l22l26l30l34l39l43I25674
1385.2919I25322l57l61l65l71l74l80l84l90l94l98m04m09m14m19m24I19049
1370.5994I18614m39m46m50m56m62m67m73m78m85m90m96n02n09n14n21I10899
1355.907I10366n39n47n53n59n66n73n81n87n94o01o09o16o24o31o39I00900
1341.2145I00245o63o70o80o87o96p05p13p22p31p40p50p59p68p78p88H88598
1326.5221H87790q18q28q39q50q60q72q82q94r06r17r29r42r53r66r79H73364
1311.8296H72359j018j032j045j059j073j088j103j117j133j147j164H59200
1300.5941H58005j213j229j246j263j282j299j317j336j355j374j394H42283
1289.3588H40849j455j476j498j519j541j564j588j610j635j659j684H21911
1278.1233H20176j762j788j815j844j871j901j930j960j991k022k053G97152
1266.888G95033k153k188k222k259k295k333k370k409k449k490k530G66762
1255.6525G64146k659k704k750k797k844k893k942k993l044l098l151G29065
1244.4171G25802l319l379l438l499l561l625l690l757l824l893l963F81818
1233.1816F77709m185j958m364m444m525m608m694m779m869m958n050F24132
1221.9463F18893n336n435n535n639n742n849n957o067o179o292o408E47930
1210.7108E41287o763o884p008p133p258p385p514j4140p695p824p951D45652
1199.4755D37444q337q464q590q716q840q962r081r198r311r420r526C29374
1188.24C19655r806r888r959j0024j0077j0121j0153j0172j0179j0170B08960
1177.8689A98854j0048r972r877r760r624r465r284r081q855q606q334H7906
1166.6334H0179p393p041o672o289n896n493n085m675m268l867l474l095A4198
1154.5338A1807k070j776j506j265j050q62p00n63m47l53k74k12j63j24C48
1140.7056B77n3m0k9k1j5j0pkJMRJ3J8K5L5M6O2Q2J08J42J85K40L07L90B259
1118.2347B871P54R19J108J319J556J814K094K393K708L036L375L720C1734
1106.1351C6148M756N091N414N725O018O294O549O784O996P184P349P491A19408
1094.0354A27111P775P824P851P858P845P813P763P696P614P515P403B19347
1082.8B26488O993O834O666O489O303O110N911N704N492N275N052B98142
1071.5646C02737M359M120L879L634L385L135K882K625K368K107J844C38654
1060.3292C39965J043P71M98K23n5l34o15q98j184j470j758k049k339C29165
1047.3652C26239l221l517l812m108m402m697m989n280n567n851o130B68262
1036.1299B61591o930p179p419p646p858q057q236q397q536q651q742A65137
1024.8944A56300q837q806q739q635q497q320q107p857p574p257o912F0220
1013.659E4075n735n311m882m453m029l614l216k838k482k153j849j575A0612
1001.5593I507r07p31n74m32l02j81o6M8J63K84M14N56P14Q93J094J322A3381
986.0026A5246K185K536K919L332L771M235M716N212N715O219O721P210G7703
973.90295H5844Q570Q972R341R678R979J0243J0472J0663J0821J0942A96556
963.5318B07645J1117J1116J1091J1042J0970J0879J0771J0645J0508C16139
954.0249C26333J0022R842R656R464R267R067Q864Q659Q452Q245Q038D33741
942.7895D41366P420P218P015O816O619O424O232O041N855N670N489E17475
931.5541E22609M961M790M624M458M296M137L980L826L674L524L377E71488
920.31866E74577K948K809K671K537K402K271K140K010J883J756J630F01139
909.08325F02521J259J137J015Q95P74O54N34M15K95J76N6o4j84l04m25F08207
894.3908F07538p91r15j040j165j292j420j549j680j812j945k081k218E87273
882.29114E84774k641k787k934l084l236l390l549l708l871m036m205E42957
871.0557E38407m728m908n092n278n468n660n857o055o257o461o668D69097
859.8203D62008p304p519p737p955q175q393q613q831r048r261r473C60019
848.5849C50138j0077j0265j0444j0612j0770j0913j1041j1152j1244B42305
839.078B30942j1385j1382j1348j1283j1186j1054j0887j0682j0441A21132
829.5711A11287r494r108q690q244p772p281o775o258n740n222m716B7765
818.3357B4014l302k885k497k145j825j541j290j069q77p10n66m40l28D309
805.37177D170n4K9J14K03L00M07N30O69Q32J018J234J481J761K078K430B0021
790.67926B3263L698M183M692N221N763O313O864P409P943Q461Q956R426A12059
778.5796A22332J0645J0981J1280J1540J1764J1951J2103J2220J2304B39479
769.07275B51862J2382J2356J2306J2237J2148J2043J1922J1788J1643C72174
759.56586C83496J1151J0972J0790J0601J0412J0218J0025R828R634R438D95808
749.1947E04858Q859Q668Q481Q296Q113P933P757P582P413P245P081E99206
737.9593F05969O610O459O313O168O029K0586N825N692N560N434N309F91142
726.7239F96212M956M843M734M628M524M424M325M230M137M046L957G48888
715.48846G52676L706L627L549L474L400L329L260L191L125L061K998G92333
704.25305G95210K613K761K706K652K599K548K498K450K402K356K310H25372
693.01764H27595K182K141K100K062K024J986J950J915J880J846J813H51275
681.7822H53025J718J689J659J630J603J574J548J522J496J471J446H71803
670.5468H73202J376J353J331J309J289J268J247J228J209J189J171H88324
659.3114H89459J117J101J083J067J051J035J019J004R90R75R60R47I02741
647.21173I03660R06Q93Q81Q67Q56Q43Q32Q20Q09P98P86P76P66P54P45I16727
632.5192I17452P15P06O96O87O79O69O61O52O44O36O27O19O12O04N96I27844
617.8268I28426N74N67N61N53N47N40N34N27N20N15N08N03M96M91M85I36826
603.13434I37300M68M62M58M52M47M42M37M32M27J1764L73L70L65L60I54914
589.30615I55266L48L44L40L36L33L28L25L21L17L14L10L07L03L00K97I60382
574.61365I60672K87K83K81K77K75K71K69K65K63K60K57K54K52K49K46I64905
559.9212I65146K38K36K34K31K29K26K24K21K20K17K15K12K11K08K06I68678
545.22876I68880K00J98J96J94J91J90J88J87J84J82J81J79J77J75J74I71848
530.53625I72018J68J67J65J64J62J60J59J57J56J54J52J51J50J48J47I74523
515.8438I74667J42TJ39J38J37J36J34J33J32J30J29J28J27J25J24J23I76907
500.28708I77028J19J18J17J16J14J13TJ11J10J09J07TJ06J04TJ02J01I78999
483.8661I79099R8R7R6R5R4R3R2R1R0Q9Q8Q7Q6Q5Q4Q3Q2Q1Q0P9TP7P6I81177
462.25955I81251P3TP1TP0O8TO7O5TO4O3O2O1O0N9N8N7N6TN4N3N2N1N0I82847
438.92444I82895M7M6M5M4M3M1TM0L8L7L6L5L4L3L1L0K9K8K6TK3TK1K0I83731
416.4536I83748J5J4J3J1J0QONLJjkmoJ3293o7p0p1p3p4p7p9q0q3q5I96267
393.11853I96178r3r4r8j00j03j06j09j13j15j19j23j26j30j34j39j42I94186
377.5618I94034j57j62j67j73j79j84j92j97k05k12k19k28k36k44k53I90763
362.86935I90490k84k94l06l18l31l45l58l73l89m05m22m41m59m80n02I84259
348.17688I83712n73n99o27o57o88p21p55p93q32q72r17r62j010j062I71528
334.3487I70356j233j295j360j430j502j576j655j735j818j903j989I50785
323.11328I48622k249k332k412k485k551k607k651k678k688k675k639I18081
311.87787I15602k352k192j998j769j509j221r09n78k36J12M58P93J113I06724
298.9139I08404J920K127K299K438K544K619K665K686K684K662K624I38245
287.6785I40754K439K361K278K194K107K020J933J848J764J683J604I64513
276.4431I65968J385J318J254J193J136J080J029R79R32Q88Q46Q06P69I80316
263.47916I81015O68O38O08N82N57N32N09M87M67M47M29M11L95L78L64I88836
248.7867I89171L23L10K99K87K77K66K57K48K38K31K22K15K07K00J93I93131
234.09424I93312J75J70J63J59J54J49J44J40J36J31J28J24J20J17J13I95545
219.40178I95653J04J01R8R6R3R1Q8Q6Q4Q1P9P8P5P4P1P0O8O7O5O3O2I97407
199.52374I97466N8N6N5N4N2N1N0M9M8M7M6M5M4M3M2M1TL9TL8L7L6TL5I98582
177.05292I98616L3L2L1L2L0TK9TK8TK7TK6TK5TK4UK3TK2UK1TK0VJ9TJ8I99454
146.80373I99472J8TJ7TJ6TJ7J5J6J5VJ4J5J4J3J4J3J4J3J2J3TJ2VJ1I99901
120.01159I99912J1VJ0J1J0WRJ0RVA000091
103.5906A000100  $$checkpoint
##END= $$ end of cis-N2F2 IR
##TITLE=Raman of cis-N2F2 (Z) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##DATE=19 Feb 2012 10:29:22
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="cN2F2" type="MOL">
Cis-N2F2
__Jmol-14_02041519213D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.04  2015-02-04 07:47 EXTRACT: ({0:31})
  4  3  0  0  0  0              1 V2000
   0.00000   0.62246   0.66361 N   0  0  0  0  0  0
   0.00000   1.32221  -0.51614 F   0  0  0  0  0  0
   0.00000  -0.62246   0.66361 N   0  0  0  0  0  0
   0.00000  -1.32221  -0.51614 F   0  0  0  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
M  END
</ModelData>
<ModelData id="C2" type="XYZVIB" baseModel="cN2F2" vibrationScale=".5">
4
Model[1]: PATH=Calculation 1;Input;Convg=0.2973D-08;-V/T=2.0037;Energy=NaN;Range=M.O.s;E(RHF)=-307.564599541 A.U.;PATH=Calculation 1;Input
N       0.00000      0.00000      0.00000
F       0.00000      0.00000      1.37166
N       1.07075      0.00000     -0.63509
F       2.27444      0.00000      0.02263
4
Model[2]: PATH=Calculation 1;Standard;Convg=0.2973D-08;-V/T=2.0037;Energy=-307.5646;Range=M.O.s;E(RHF)=-307.564599541 A.U.;PATH=Calculation 1;Standard
N       0.00000      0.62246      0.66361
F       0.00000      1.32221     -0.51614
N       0.00000     -0.62246      0.66361
F       0.00000     -1.32221     -0.51614
4
Model[3]: IRIntensity=1.6378 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.6503 AMU;ForceConstant=1.0128 mDyne/A;FreqValue=303.5906;Frequency=303.5906 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.02000     -0.19000
F       0.00000      1.32221     -0.51614      0.00000      0.67000      0.14000
N       0.00000     -0.62246      0.66361      0.00000     -0.02000     -0.19000
F       0.00000     -1.32221     -0.51614      0.00000     -0.67000      0.14000
4
Model[4]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.5399 AMU;ForceConstant=4.2412 mDyne/A;FreqValue=703.6226;Frequency=703.6226 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.67000      0.00000      0.00000
F       0.00000      1.32221     -0.51614     -0.23001      0.00000      0.00000
N       0.00000     -0.62246      0.66361     -0.67000      0.00000      0.00000
F       0.00000     -1.32221     -0.51614      0.23001      0.00000      0.00000
4
Model[5]: IRIntensity=85.7201 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=16.2718 AMU;ForceConstant=6.1981 mDyne/A;FreqValue=804.0590;Frequency=804.0590 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.51000      0.12000
F       0.00000      1.32221     -0.51614      0.00000     -0.38000      0.29000
N       0.00000     -0.62246      0.66361      0.00000      0.51000     -0.12000
F       0.00000     -1.32221     -0.51614      0.00000     -0.38000     -0.29000
4
Model[6]: IRIntensity=76.4095 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.9799 AMU;ForceConstant=9.3236 mDyne/A;FreqValue=995.1294;Frequency=995.1294 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.08000      0.54000
F       0.00000      1.32221     -0.51614      0.00000      0.19000     -0.40000
N       0.00000     -0.62246      0.66361      0.00000     -0.08000      0.54000
F       0.00000     -1.32221     -0.51614      0.00000     -0.19000     -0.40000
4
Model[7]: IRIntensity=144.1223 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.5082 AMU;ForceConstant=10.9878 mDyne/A;FreqValue=1133.7681;Frequency=1133.7681 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.01000      0.67000
F       0.00000      1.32221     -0.51614      0.00000     -0.01000     -0.22000
N       0.00000     -0.62246      0.66361      0.00000      0.01000     -0.67000
F       0.00000     -1.32221     -0.51614      0.00000     -0.01000      0.22000
4
Model[8]: IRIntensity=21.9232 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.0257 AMU;ForceConstant=22.0129 mDyne/A;FreqValue=1632.1156;Frequency=1632.1156 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
N       0.00000      0.62246      0.66361      0.00000      0.70000     -0.05000
F       0.00000      1.32221     -0.51614      0.00000     -0.03000      0.04000
N       0.00000     -0.62246      0.66361      0.00000     -0.70000     -0.05000
F       0.00000     -1.32221     -0.51614      0.00000      0.03000      0.04000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1- (~1632 cm-1)" peakShape="broad" model="C2.8" xMax="1650" xMin="1610"    />
<PeakData id="2" title="B1- (~1134 cm-1)" peakShape="broad" model="C2.7" xMax="1150" xMin="1110"    />
<PeakData id="3" title="A1- (~995 cm-1)" peakShape="broad" model="C2.6" xMax="1020" xMin="975"    />
<PeakData id="4" title="B1- (~804 cm-1)" peakShape="broad" model="C2.5" xMax="825" xMin="780"    />
<PeakData id="5" title="A2- (~704 cm-1)" peakShape="broad" model="C2.4" xMax="725" xMin="680"    />
<PeakData id="6" title="A1- (~304 cm-1)" peakShape="broad" model="C2.3" xMax="325" xMin="285"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 2.019120E-07
##FIRSTX= 1.832116E+03
##FIRSTY= 5.395800E-02
##LASTX= 1.035906E+02
##NPOINTS= 2001
##MINY= 2.621200E-02
##MAXY= 2.021741E-01
##XYDATA= (X++(Y..Y))
1832.1156B672K3K4K3K4K5K4K5TK6UK7UK8UK9L0K9L0L1UL2L3L2L4L3L5C552
1804.4592C588L6TL7TL8L9TM0TM1M2TM3M4TM5M6M7TM8M9N0N1TN2N3N5D835
1779.3956D891N6N8N9O0O1O2O4TO6TO8P0TP2P3P5P6P7P9Q1Q2Q3Q6Q7Q9F765
1756.0605F858R4R6R8J01J02J05J06J09J12J14J16J19J22J24J27J30J33H902
1739.6395I041J42J46J49J53J56J60J64J69J72J76J82J85J91J95K00K06A1998
1724.0828A2215K23K28K35K42K48K55K62K70K77K86K94L03L11L22L31A6643
1709.3904A6994L63L74L86L99M11M25M39M54M69M85N02N19N38N56N77B4489
1694.6979B5108O43O67O91P19P46P75Q06Q38Q72R07R45R85J026J069J116C9077
1680.0054D0293J269J327J387J450J518J589J664J744J828J917K012K111F2326
1667.9058F4654K447K572K704K844K992L148L312L485L668L859M059M269A08501
1655.806A13214M949N189N435N685N937O187O431O667O889P091P266A88348
1644.5707A95855P555P542P460P298P050O706O264N720N078M340L517B67005
1633.3352B68674O80l24j320k288l206m057m826n503o083o560o939p220B13616
1621.2356B06095p558p531p448p321p156o964o748o516o274o026n775A25254
1610.0001A19978n033m796m567m345m133l929l735l549l373l205l046G3371
1598.7648G0618k618k490k370k256k148k046j950j859j773j692j616j542D4783
1586.665D3374j347j290j234j182j133j085j042r98r59r21q84q50q17B8846
1573.7012B8090p28p02o75o51o28o05n84n64n44n26n08m91m74m59m45A9076
1559.0087A8660m03l90l78l67l56l44l35l24l16l05k97k89k80k73k65A3481
1544.3162A3230k44k37k31k24k19k13k08k02j97j93j87j83k6j73j69j65I998
1528.7595I841j53j50j46j43j40j36j33j31j27j24j22j19j17j14j11j09G659
1513.2028G554j02j01r8r6r4r2r1q8q7q5q4q2q0p8Tp5Tp2Tp0o9o7To5E523
1490.7319E460o2o0Tn8n7Tn5n4Tn2Tn1n0m9m8m7Tm6m5m4m3Um1Tm0Tl8D044
1464.8041D007l7Tl6l5Tl4Tl3Tl2Tl1Tl0Tk9Uk8Tk7Tk6Vk5k4Vk3Tk2k3B972
1432.8263B951k1Vk0j9k0j9Uj8j9j8j7j8j7Tj6j7j6Uj5j6j5Uj4Wj3j4B360
1401.7129B347j2j3j2WK476j%UJ%JTKJKTLKLVMVNWOVPWQURQRUJ0WJ1VJ2E050
1346.4E062J2J3J2J3J4J3J4UJ5J4J5J6J5J6UJ7VJ8UJ9J8J9K0J9K0E562
1318.7437E582K1UK2TK3K2K3TK4UK5UK6UK7TK8UK9UL0TL1UL2L3L2L3L4F581
1285.9017F616L5TL6L7TL8UL9M0TM1TM2TM3M4TM5M6TM7TM8M9N0TN1N2G910
1259.1096G963N4N5N6TN8TN9O0O1O2O3O4O5O6O7O8O9P1TP3P4P5P6P8P9I681
1235.7744I763Q3Q4Q6Q8n80R4R5R7R9J01J02J04J06J09J10J12J15J16A1003
1218.4893A1125J24J26J29J32J34J38J40J43J47J50J53J57J60J65J68A3463
1203.7968A4823J86J90J96K00K05K11K16K22K28K35K41K47K55K63K70A8466
1189.1042A8752K96L05L15L24L36L47L58L71L84L98M12M27M43M60M78B4902
1174.4119B5418N36N58N82O05O32O58O87P17P49P83Q18Q55Q95R35R79C7432
1159.7194C8504J122J173J227J282J340J397J457J516J575J633J690J742E7449
1147.6198E9283J869J894J908J910J894J861J808J735J639J521J379J217H0954
1135.52H1792O27M09J87l3k46m49o35q04r51j076j179j258j316j353G2344
1121.6918G0971j361j335j300j255j205j149j089j026r62q98q32p67p04E6447
1108.7279E5868n20m62m05l51k98k47J9j48j02n7j3L0P0J11J51J89K26E4325
1092.3069E4625L36L72M07M42M77N11N47N81O17O51O88P23P59P96Q34F4238
1077.6144F5149R50R91J033J075J119J164J210J258J307J359J410J466H1012
1065.5148H2592J641J704J769J837J908J982K060K139K223K312K402K499A09667
1053.415A12370K814K929L051L177L311L451L599L753L917M089M270A55192
1042.1797A59854M874N099N335N585N850O128O424O736P067P415P785B36329
1030.9442B44919R028R491R981J0498J1045J1622J2231J2871J3544J4253C74476
1020.5731C90244J6575J7412J8279J9169K0080K1003K1932K2856K3760E95943
1011.0662F21395K6198K6848K7370K7738K7915K7871K7566K6970K6052H90709
1001.5593I13863K1149J8776J6053J3015R707O192K543j162m841q413I75081
991.1882I60140j7781k0281k2418k4182k5577k6615k7323k7727k7860G12619
981.6813F85166k6982k6374k5660k4862k4007k3112k2193k1265k0338D50951
972.17444D32428j7648j6799j5981j5195j4441j3721j3036j2383j1763B90287
962.66754B79670j0089r589r117q669q247p848p470p113o776o457o156A86268
951.4321A80668n346n104m875m658m452m258m073l897l731l572l422A30001
940.1967A26858l013k889k772k660k553k451k353k259k171k085k004I7723
928.9613I5873j778j710j643j579j518j459j403j348j295j244j195j148G7451
916.86163G6393j014r73r33q94q55q18p83p47p13o80o47o15n84n53n23F4567
902.1691F4102m36m08l80l53l26k98k72k46k19j93j67j41j15q8o3l6F0352
886.6124F0369M4P1R8J27J54J83K12K42K72L02L34L67L99M33M68N04F5120
871.0557F5698O18O58P01P43P88Q35Q84R33R87J040J097J157J218J283G9991
857.2275H1412J495J573J655J740J830J924K023K128K238K354K476K605A08194
845.1278A11079L036L196L365L544L734L933M143M368M602M852N114A60358
833.8924A66041N991O314O653P008P379P765Q166Q581R006R443R884B62559
822.657B73328J1203J1619J2012J2369J2680J2931J3108J3195J3175C98652
813.1501D11403J2317J1715J0942R989Q863P569O125M553K883J149o13D84534
801.9147D80477n668p161q509r696j0711j1548j2209j2702j3035j3225C62728
791.5436C49493j3086j2860j2568j2225j1843j1433j1003j0564j0118B34119
782.0367B24884q803q384p975p583p204o842o495o164n849n549n264A43779
770.8013A39042m494m262m044l837l640l453l277l108k949k797k652I8014
759.56586I5629k259k140k025j917j811j710j614j520j429j342j257j175G4335
747.4662G3319r39q64p89p17o44n71n00m29l57k85k12j39o5RQ7J64R2F7485
731.04517F7893M93N80O68P59Q52R46J041J139J236J332J429J522J613H3201
718.08124H4977J846J904J948J975J982J967J926J856J756J624J459J262A07516
705.98157A08295M99K02K22m21p33j036j324j590j830k041k221k369k484I0600
693.01764H7975k655k662k647k617k572k514k448k374k296k214k131k046E6836
680.91797E4957j797j719j641j567j496j427j362j299j240j183j130j079C6987
668.8183C6003r41r00q61q24p89p56p25o95o67o40o15n91n68n47n26B4851
654.1258B4363m70m54m38m23m08l95l81l69l57l46l34l24l15l04k96A8463
639.43335A8184k70k63k55k48k41k35k28k22k17k11k05k00j96j90j86A4636
624.7409A4459j72j69j64j61j57j54j50j47j44j40j38j34j32j29j26A2118
610.0484A1997j19j16j14j12j09j08j05j04j01j00r7r6r4r3r0Tq7k556G633
592.7632G560p1p0o8o7o6o5o3o2o1o0n9n8n7n6n5n3Tn2n1n0Tm8m7Tm6F080
569.4281F036m4m3m2m1Tm0l9l8Ul6Tl5Tl4Tl3l2Tl1Tl0Tk9Tk8k7Uk6D984
541.77167D959k5k4Tk3Uk2k1Vk0j9Uj8Uj7Uj6j5j6j5j4Vj3Tj2Uj1Vj0D286
506.3369D276qrqUpUoUnTmnlmlTkljkjT%UJTKJLKLMLMNUOTPUQTRTJ0D280
460.531D291J1TJ2J3UJ4J5TJ6TJ7TJ8J9TK0TK1K2TK3K4K5TK6TK8TK9D899
432.8746D930L1L3TL4L6TL7L8M0TM1M3TM5M6M8TN0N1N3N4N6N7N8O0O2F167
408.67526F232O7O9P1P3P4j098Q4Q7Q8R1R3R6R9J01J03J07J10J13J15F895
390.52576G017J27J29J34J38J41J46J51J55J60J65J70J75J81J87J93J99I774
374.96902I987K20K27K35K44K52K61K70K80K91L01L12L24L37L49L63L77A5022
359.4123A5430M25M42M60M79N00N21N43N68N92O19O46O77P07P40P75B4935
344.71985B5786Q92R35R81J030J081J137J193J256J319J388J460J537D1612
332.62015D3313J790J884J982K084K191K301K416K533K654K776K899L021G4984
320.52048G8240L364L462L549L617L666L689L683L643L564L442L275L059A23046
308.4208A25525K119J717J279Q15L31j59q61j117j566j982k357k689A18084
296.32114A14880l389l527l620l674l692l678l639l576l495l402l296G2709
285.08572F9644k943k821k698k577k459k342k231k123k018j920j824j733D0307
272.98605C8741j488j414j345j278j217j158j101j050r99r53r08q66q26B3349
260.02213B2595p20o88o58o30o03n78n53n30n09m88m68m50m32m15l99A4090
245.32965A3721l56l42l30l18l07k96k85k75k66k57k48k40k32k24k17I318
230.63719I115j97j91j84j80j73j69j63j59j53j50j45j41j37j33j29j26F462
215.08046F343j16j12j10j07j04j01r9r7r3r2q9q7q5q3q1p9p7p5p4p1D441
196.06668D372o7o5o4o3o1o0n8Tn6n5n3Tn1Tm9m8Tm6Tm4Tm3m2m1m0Tl9B949
171.00308B912l7l6l5Tl4l3Tl2Tl1l0Uk9k8Uk7k6k7k5k6k4k5k4k3k4k3B075
145.0752B053k2Tk1Tk0Vj9Tj8j9j8Tj7j8j7Tj6j7j6Tj5j6j5Uj4Tj5j4A496
116.554535A482j3j4j3Tj2j3j2j3j2Tj1j2j1A309
103.5906A298  $$checkpoint
##END=$$ End of the RAMAN for cis-N2F2
##TITLE= trans-N2F2 (E)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:32:26.0301 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="tN2F2" type="MOL">
trans-N2F2
__Jmol-14_02041519463D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.04  2015-02-04 07:47 EXTRACT: ({0:31})
  4  3  0  0  0  0              1 V2000
  -0.32590   0.52950   0.00000 N   0  0  0  0  0  0
   0.32590   1.73473   0.00000 F   0  0  0  0  0  0
   0.32590  -0.52950   0.00000 N   0  0  0  0  0  0
  -0.32590  -1.73473   0.00000 F   0  0  0  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  4  3  1  0  0  0
M  END
</ModelData>
<ModelData id="T1" type="XYZVIB" baseModel="tN2F2" vibrationScale=".5">
4
Model[1]: PATH=Calculation 1;Input;Convg=0.6094D-08;-V/T=2.0039;Energy=NaN;Range=M.O.s;E(RHF)=-307.543247413 A.U.;PATH=Calculation 1;Input
N       0.00000      0.00000      0.00000
F       0.00000      0.00000      1.37019
N       1.07708      0.00000     -0.62145
F       1.07708      0.00000     -1.99164
4
Model[2]: PATH=Calculation 1;Standard;Convg=0.6094D-08;-V/T=2.0039;Energy=-307.54324;Range=M.O.s;E(RHF)=-307.543247413 A.U.;PATH=Calculation 1;Standard
N      -0.32590      0.52950      0.00000
F       0.32590      1.73473      0.00000
N       0.32590     -0.52950      0.00000
F      -0.32590     -1.73473      0.00000
4
Model[3]: IRIntensity=9.9939 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=1.6707 mDyne/A;FreqValue=424.1532;Frequency=424.1532 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000     -0.49001      0.28000      0.00000
F       0.32590      1.73473      0.00000      0.36001     -0.21000      0.00000
N       0.32590     -0.52950      0.00000     -0.49001      0.28000      0.00000
F      -0.32590     -1.73473      0.00000      0.36001     -0.21000      0.00000
4
Model[4]: IRIntensity=3.2135 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=1.8399 mDyne/A;FreqValue=445.1102;Frequency=445.1102 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.00000      0.00000      0.57000
F       0.32590      1.73473      0.00000      0.00000      0.00000     -0.42000
N       0.32590     -0.52950      0.00000      0.00000      0.00000      0.57000
F      -0.32590     -1.73473      0.00000      0.00000      0.00000     -0.42000
4
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4711 AMU;ForceConstant=3.1524 mDyne/A;FreqValue=538.2069;Frequency=538.2069 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.16000      0.17000      0.00000
F       0.32590      1.73473      0.00000      0.07000      0.67000      0.00000
N       0.32590     -0.52950      0.00000     -0.16000     -0.17000      0.00000
F      -0.32590     -1.73473      0.00000     -0.07000     -0.67000      0.00000
4
Model[6]: IRIntensity=283.9405 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=9.4587 mDyne/A;FreqValue=1009.2323;Frequency=1009.2323 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.28000      0.49001      0.00000
F       0.32590      1.73473      0.00000     -0.21000     -0.36001      0.00000
N       0.32590     -0.52950      0.00000      0.28000      0.49001      0.00000
F      -0.32590     -1.73473      0.00000     -0.21000     -0.36001      0.00000
4
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.6176 AMU;ForceConstant=14.0859 mDyne/A;FreqValue=1278.8749;Frequency=1278.8749 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.55000      0.36001      0.00000
F       0.32590      1.73473      0.00000     -0.20001     -0.14000      0.00000
N       0.32590     -0.52950      0.00000     -0.55000     -0.36001      0.00000
F      -0.32590     -1.73473      0.00000      0.20001      0.14000      0.00000
4
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.0175 AMU;ForceConstant=20.8242 mDyne/A;FreqValue=1587.9014;Frequency=1587.9014 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000     -0.40000      0.58000      0.00000
F       0.32590      1.73473      0.00000      0.00000     -0.04000      0.00000
N       0.32590     -0.52950      0.00000      0.40000     -0.58000      0.00000
F      -0.32590     -1.73473      0.00000      0.00000      0.04000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Ag- Inactive (~1587 cm-1)" peakShape="broad" model="T1.8" xMax="1610" xMin="1560"    />
<PeakData id="2" title="Ag- Inactive (~1278 cm-1)" peakShape="broad" model="T1.7" xMax="1310" xMin="1250"    />
<PeakData id="3" title="Bu- (~1009 cm-1)" peakShape="broad" model="T1.6" xMax="1030" xMin="975"    />
<PeakData id="4" title="Ag- Inactive (~538 cm-1)" peakShape="broad" model="T1.5" xMax="560" xMin="510"    />
<PeakData id="5" title="Au- (~445 cm-1)" peakShape="broad" model="T1.4" xMax="470" xMin="420"    />
<PeakData id="6" title="Bu- (~424 cm-1)" peakShape="broad" model="T1.3" xMax="450" xMin="400"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 1.787119E+03
##FIRSTY= 1
##LASTX= 2.241532E+02
##NPOINTS= 2000
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
1787.1195A000100%V82k2731q8Tq9Tr0r1Ur2r3Tr4Tr5r6Ur7r8Tr9Tj01I75111
1389.9275I75010j02j03Tj04Tj05j06Tj07j08Tj09j10Tj11j12Tj13j14I72848
1373.5082I72733j16j17Tj18j19j20j21Tj22j23Tj25Tj26j27j28Tj30I70397
1357.8706I70266j32j33Tj35Tj37Tj38j39j40j41j42j43j44j45j46j47I67751
1343.015I67602j49j51j52j53j54j56Tj57j59Tj61j62Tj65Tj66j68j69I64568
1327.3776I64397j72j74j75j76j78j79j80j81j83j84j85j87j88j90j91I61482
1314.0857I61288j96Tj99Tk02Tk05k06k07k09k11k12k14k15k18Tk21k22I57311
1298.4482I57086k28k29k32k33k34k37k39k40k43k44k47k48k51k52k55I53218
1285.1564I52959k61k63k65k67k70k72k74k76k79k81k83k86k88k91k93I48514
1271.8645I48216l01l03l06l09l11l14l17l19l23l25l28l31l34l37l39I43076
1258.5726I42730l49l53l55l59l62l65l69l72l75l79l83l86l90l93l97I36743
1245.2808I36338m08m12m16m21m24m28m32m37m40m45m50m54m58m62m68I29311
1231.9889I28835m82m86m91m96n01n06n11n17n21n27n33n38n43n49n55I20518
1218.697I19951n72n79n85n90n98o03o10o17o23o30o37o44o51o58o65I10016
1205.4052I09336o88o95p03p11p19p27p36p44p52p61p69p79p88p96q06H97346
1192.1133H96521q35q45q54q65q76q85q97r07r18r30r41r52r64r76r88H81888
1178.8215H80875j026j038j052j065j078j092j106j121j134j150j164H67669
1168.6571H66474j211j227j243j259j276j294j310j329j346j365j383H50828
1158.4928H49407j441j461j482j502j523j544j567j588j611j634j658H30715
1148.3284H29010j731j755j781j807j833j861j888j917j945j974k003H06481
1138.1641H04416k096k128k161k194k228k262k297k333k370k407k445G77012
1127.9996G74489k563k604k646k688k732k776k821k867k914k962l010G40846
1117.8353G37735l163l215l269l323l380l436l494l554l614l675l738F96072
1107.6709F92206l934m001m069m140m212m284m359m434m512m589m670F40251
1097.5066F35418m918n003n091n179n269n361n453n548n644n741n840E70431
1087.3422E64389o144o249o354o461o569o677o788o898p010p122p236D83532
1077.1779D76069p578p691p806p920q033q146q258q368q476q584q688C77730
1067.0134C68840q986r078r165r249r327r399r464r523r574r616r651B56134
1056.8491B46446r690r682r659r624r575r511r432r336r224r095q948A33886
1046.6847A25286q401q181p944p691p419p133o831o516o190n852n507D2465
1036.5204C7663m445m092l743l400l068k748k443k154j884j635j405j197D438
1025.5741C592p02n77m70l79l04k42j91j50j17r1p0n4m1l2k4j8j3rnlA00
1008.3729A03PRJ4J9K5L3M4N7P3R5J23J56K00K52L17L95M88N98P27Q74E653
991.1717F887J445J678J933K205K497K806L128L462L806M156M511M866D8601
980.22546E4171N915O250O574O888P186P470P738P989Q223Q438Q636Q814A53269
969.27924A62389R245R355R447R524R585R632R664R684R691R686R671B77218
959.11487B86827R565R513R453R386R313R234R150R061Q969Q872Q772C96785
948.9505D05349Q457Q348Q237Q125Q013P899P785P671P556P443P328D99426
938.78613E06528O989O878O768O657O549O441O335O230O125O023N922E83267
928.62177E88990N626N531N436N344N253N162N075M987M903M818M736F50516
918.4574F55091M497M421M345M271M198M127M057L989L921L855L790G04288
908.293G07952L603L542L484L426L369L313L259L206L153L101L051G47461
898.12866G50414K905K859K812K768K724K680K638K597K556K515K477G82382
887.9643G84782K363K327K291K256K221K188K155K122K090K059K029H10881
877.7999H12850J939J912J883J855J829J802J777J750J726J701J677H34354
867.63556H35984J607J584J562J541J519J498J478J457J438J418J399H53865
857.4712H55226J343J325J308J290J273J257J240J223J208J193J176H70224
847.3069H71371J132J118Q76J088J075J061J048J035J022J009R97R85H84789
836.3606H85750R49R38R26R15R04Q93Q83Q72Q62Q51Q42Q32Q22Q12Q03H98920
823.0688H99701P73P63P54P46P38P29P20P13P05O96O89O81O74O66O59I11059
809.7769I11703O37O31O23O17O10O04N97N91N84N78N72N66N60N54N48I21118
796.48505I21655N31N26N20N15N10N04M99M95M89M84M79M75M69M65M61I29533
783.1932I29984M46M43M38M33M30M25M21M16M13M09M05M01L97L93L90I36629
769.9013I37011L79L75L71L68L64L61L58L54L51L47L44L42L38L34L32I42658
756.60944I42984L22L20L17L14L11L08L06L02L00K98K94K92K89K87K84I47810
743.3176I48089K77K74K72K69K67K65K62K60K58K55K53K51K49K47K44I52235
730.02576I52475K38K36K35K32K30K28K26K24K22K21K18K17K14K13K11I56050
716.7339I56257K06K04K02K00J99J97J95J94J92J91J88TJ85J84J83J81I59525
702.66016I59703J76J75J73J72J70J69J68J66J65J63J62J60J59J58J56I62350
689.3683I62504J52J51J50J48J47J46J45J43J42J41J39TJ37J36J34TJ32I65051
674.5127I65181J29J27TJ25J24J23J22J21J19TJ17J16TJ14J13J12J11I67325
659.6571I67434J08J06TJ04TJ02J01TR9R8R7TR5R4R3R2R1R0Q9TQ7Q6I69648
640.8921I69732Q3Q2Q1TP9P8P7P6P5TP3P2P1P0TO8O7O6TO4O3O2TO0N9I71570
619.7815I71628N6N5N4N3N2N1TM8TM7M6M5M4K2550m6Tm7m8Tm9n0Tn1I94341
600.2346I94289n3n4Tn6Tn7Tn9To0o1o2o3o4To6To8Tp0Tp2p3p4p5p6I92555
578.34216I92476p9q1q3Tq5q6q8q9r1r2r3r5r7r8j00j02j03j06Tj09j11I90386
560.3591I90272j17j19j21j23j25j28j30j32j35j37j40j43j45j48j51I88124
547.0672I87967j60j63j66j70j73j76j81j84j87j92j96k00k04k08k13I84976
533.7753I84754k28k32k38k43k48k54k60k66k72k79k85k92k99l07l13I80416
520.48346I80086l37l47l55l64l74l84l93m04m15m26m38m49m62m75m88I73473
507.19162I72956n31n47n63n80n97o15o34o53o74o94p17p39p63p88q14I62206
493.89975I61337q98r28r61r93j029j065j102j143j183j227j272j320I46847
482.95352I45427j475j532j590j653j718j785j856j931k008k089k173I23355
472.78915I21002k449k549k652k760k871k986l104l226l352l478l609H84226
462.6248H80353m005m136m266m393m514m629m737m836m922m997n056H24760
452.46045H19632n140n133n109n069n015m949m873m791m705m620m539G61225
442.29608G56827m341m296m259m232m208m188m162m128m079m007l909G07243
432.1317G03641l382l115k795k423j999j525j006m48J43P56J383K013F93879
421.1855F97122L821M366M869N323N725O073O365O602O785O916O998G68002
411.02112G75036O996O926O829O709O569O414O247O070N886N699N508H50206
400.85675H55333M939M753M571M393M221M053L891L734L583L438L298I03372
390.69238I06408K912K796K682K575K472K373K280K189K105K022J944I34628
380.528I36427J730J666J604J544J488J434J383J333J286J240J198I53489
370.36365I54605J079J042J008R74R42R12Q82Q55Q27Q01P76P53P29P07I67578
357.85367I68244O46O27O09N91N74N58N43N27N13M98M85M72M60M47M35I76654
344.5618I77067M02L92L82L73L63L55L46L37L29L21L14L06K99K92K85I82441
331.26996I82714K66K60K54K49K43K38K33K27K23K18K14K09K04K01J96I86341
317.9781I86530J84J81J77J74J70J67J64J60J58J54J52J48J46J43J41I89087
304.68622I89222J33J31J28J26J23J22J19J18J15J13J11J10J07J06J04I91090
291.39438I91190R9R7R6R4R3R1Q9Q8Q7Q6Q4Q2TQ0P9P8P6TP4P3P2P1P0I93176
271.84753I93244O7O6O5O4O3O2O1TO0N8UN6TN4N5N3TN2N1N0UM8UM6UM5I94938
246.82755I94982M3TM2TM1TM0TL9L8L9L7L8L6L7L6L5UL4UL3TL2UI96014
224.1532I96045  $$checkpoint
##END= $$ end of trans-N2F2 IR
##TITLE=Raman of trans-N2F2 (E) $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=4
##DATE=19 Feb 2012 10:30:00
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from WebMO Gaussian simulation
##$MODELS=
<Models>
<ModelData id="tN2F2" type="MOL">
trans-N2F2
__Jmol-14_02041519463D 1   1.00000     0.00000     0
Jmol version 14.3.12_2015.02.04  2015-02-04 07:47 EXTRACT: ({0:31})
  4  3  0  0  0  0              1 V2000
  -0.32590   0.52950   0.00000 N   0  0  0  0  0  0
   0.32590   1.73473   0.00000 F   0  0  0  0  0  0
   0.32590  -0.52950   0.00000 N   0  0  0  0  0  0
  -0.32590  -1.73473   0.00000 F   0  0  0  0  0  0
  1  3  2  0  0  0
  1  2  1  0  0  0
  4  3  1  0  0  0
M  END
</ModelData>
<ModelData id="T2" type="XYZVIB" baseModel="tN2F2" vibrationScale=".5">
4
Model[1]: PATH=Calculation 1;Input;Convg=0.6094D-08;-V/T=2.0039;Energy=NaN;Range=M.O.s;E(RHF)=-307.543247413 A.U.;PATH=Calculation 1;Input
N       0.00000      0.00000      0.00000
F       0.00000      0.00000      1.37019
N       1.07708      0.00000     -0.62145
F       1.07708      0.00000     -1.99164
4
Model[2]: PATH=Calculation 1;Standard;Convg=0.6094D-08;-V/T=2.0039;Energy=-307.54324;Range=M.O.s;E(RHF)=-307.543247413 A.U.;PATH=Calculation 1;Standard
N      -0.32590      0.52950      0.00000
F       0.32590      1.73473      0.00000
N       0.32590     -0.52950      0.00000
F      -0.32590     -1.73473      0.00000
4
Model[3]: IRIntensity=9.9939 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=1.6707 mDyne/A;FreqValue=424.1532;Frequency=424.1532 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000     -0.49001      0.28000      0.00000
F       0.32590      1.73473      0.00000      0.36001     -0.21000      0.00000
N       0.32590     -0.52950      0.00000     -0.49001      0.28000      0.00000
F      -0.32590     -1.73473      0.00000      0.36001     -0.21000      0.00000
4
Model[4]: IRIntensity=3.2135 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=1.8399 mDyne/A;FreqValue=445.1102;Frequency=445.1102 cm^-1;FrequencyLabel=AU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.00000      0.00000      0.57000
F       0.32590      1.73473      0.00000      0.00000      0.00000     -0.42000
N       0.32590     -0.52950      0.00000      0.00000      0.00000      0.57000
F      -0.32590     -1.73473      0.00000      0.00000      0.00000     -0.42000
4
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=18.4711 AMU;ForceConstant=3.1524 mDyne/A;FreqValue=538.2069;Frequency=538.2069 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.16000      0.17000      0.00000
F       0.32590      1.73473      0.00000      0.07000      0.67000      0.00000
N       0.32590     -0.52950      0.00000     -0.16000     -0.17000      0.00000
F      -0.32590     -1.73473      0.00000     -0.07000     -0.67000      0.00000
4
Model[6]: IRIntensity=283.9405 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=15.7615 AMU;ForceConstant=9.4587 mDyne/A;FreqValue=1009.2323;Frequency=1009.2323 cm^-1;FrequencyLabel=BU;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.28000      0.49001      0.00000
F       0.32590      1.73473      0.00000     -0.21000     -0.36001      0.00000
N       0.32590     -0.52950      0.00000      0.28000      0.49001      0.00000
F      -0.32590     -1.73473      0.00000     -0.21000     -0.36001      0.00000
4
Model[7]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.6176 AMU;ForceConstant=14.0859 mDyne/A;FreqValue=1278.8749;Frequency=1278.8749 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000      0.55000      0.36001      0.00000
F       0.32590      1.73473      0.00000     -0.20001     -0.14000      0.00000
N       0.32590     -0.52950      0.00000     -0.55000     -0.36001      0.00000
F      -0.32590     -1.73473      0.00000      0.20001      0.14000      0.00000
4
Model[8]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=14.0175 AMU;ForceConstant=20.8242 mDyne/A;FreqValue=1587.9014;Frequency=1587.9014 cm^-1;FrequencyLabel=AG;PATH=Calculation 1;FrequenciesFrequencies
N      -0.32590      0.52950      0.00000     -0.40000      0.58000      0.00000
F       0.32590      1.73473      0.00000      0.00000     -0.04000      0.00000
N       0.32590     -0.52950      0.00000      0.40000     -0.58000      0.00000
F      -0.32590     -1.73473      0.00000      0.00000      0.04000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="Ag- (~1587 cm-1)" peakShape="broad" model="T2.8" xMax="1610" xMin="1560"    />
<PeakData id="2" title="Ag- (~1278 cm-1)" peakShape="broad" model="T2.7" xMax="1310" xMin="1250"    />
<PeakData id="3" title="Bu- Inactive (~1009 cm-1)" peakShape="broad" model="T2.6" xMax="1030" xMin="975"    />
<PeakData id="4" title="Ag- (~538 cm-1)" peakShape="broad" model="T2.5" xMax="560" xMin="510"    />
<PeakData id="5" title="Au- Inactive (~445 cm-1)" peakShape="broad" model="T2.4" xMax="470" xMin="420"    />
<PeakData id="6" title="Bu- Inactive (~424 cm-1)" peakShape="broad" model="T2.3" xMax="450" xMin="400"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1
##YFACTOR= 2.570232E-07
##FIRSTX= 1.787119E+03
##FIRSTY= 1.373650E-03
##LASTX= 2.241532E+02
##NPOINTS= 2000
##MINY= 7.316400E-02
##MAXY= 2.577548E-101
##XYDATA= (X++(Y..Y))
1787.1195E344M2M3M2M4UM5TM6M7TM8TM9TN0N1N2N1N3TN4N5N6TN7TN8F790
1763.6633F849O1TO3TO4O5TO7O8TO9P1TP2P4TP6TP8P9TQ2TQ3Q5Q6Q7Q9H996
1740.207I088R2R4R6R7R8J00J02J03J04J07J08J10J11J14J15J17J20A0997
1725.3514A1120J25J27J30J31J34J36J39J41J44J46J48J51J54J57J60A3405
1712.0596A3571J68J72J75J78J81J85J89J92J96J99K04K08K11K16K21A6691
1698.7677A6920K34K39K44K49K54K60K65K71K77K83K89K95L02L09L15B1329
1685.476B1660L38L45L54L62L71L80L89L98K906M28M38M49M61M72M83C0730
1672.1841C1239N22N35N50N64N80N94O12O27O46O63O82P01P22P42P64D1530
1658.8922D2340Q34Q60Q86R13R42R71J002J034J068J103J138J177J217E6743
1647.1641E8044J346J393J442J494J547J604J663J724J789J857J928K003G9915
1636.2178H2077K249K339K434K533K639K748K865K986L114L250L391L541A19864
1625.2716A23727M038M221M415M617M831N055N292N540N800O073O360A86627
1615.1072A93598P297P637P989Q353Q730R117R512R915J0321J0729J1134C05864
1604.9429C17780J2282J2619J2923J3180J3382J3517J3574J3539J3399D49338
1596.3423D62099J2242J1579J0769R809Q707P468O108M645L099J499j28E36144
1586.1779E32799m877o323p662q876r954j0885j1670j2305j2799j3157D20900
1576.7954D07390j3528j3456j3307j3095j2828j2517j2174j1805j1417B82245
1568.1948B71633j0204r798r396r002q617q243p880p530p193o869o559A74080
1558.0304A68102n707n450n203m969m746m534m334m141l960l787l623A14181
1547.8661A10862l177l045k916k796k681k572k468k368k274k185k099H0264
1537.7017G8324j866j795j728j663j602j543j487j434j382j333j286j241E8766
1526.7555E7610j117j080j042j008r74r42r11q82q52q26p99p73p49p25D4228
1514.2455D3547o59o39o20o00n82n64n47n31n15m99m84m70m56m42m29C5094
1500.9536C4690l92l81l69l58l47l38l27l17l08k99k90k81k72k64k56B9642
1487.6617B9402k34k25k19k12k05j98j92j85j80j73j67j62j55j50j45B6461
1474.3699B6327j29j24j19j13j09j05r9r5r0q6q2p7p3o9o4o1n6n2m8m5B4591
1457.1687B4555l3k9k5k1j8j4j0olJMQJ2J5J8K3K6K9L3L7M0M4M7N1N5B4897
1436.0581B4959O5O9P3P6Q1Q4Q7R2R5R9J04J07J11J15J19J23J27J32J35B6993
1419.6387B7138J49J53J57J63J67J71J77J81J86J92J96K02K06K13K17C0092
1406.3468C0320K35K41K46K53K59K65K72K78K85K92K99L07L13L22L29C4852
1393.0549C5197L53L62L70L79L88L98M07M17M27M37M48M58M70M81M93D1990
1379.7631D2507N30N43N56N71N84O00O14O30O46O62O80O97P14P34P53E2793
1366.4713E3586Q14Q36Q59Q81R06R31R56R83J010J039J068J098J131J163F8458
1353.9613F9690J268J307J345J387J429J472J519J566J615J666J720J776H9594
1343.015I1487J957K022K090K161K236K313K394K479K566K660K755K857A22939
1332.0688A26011L188L310L436L570L709L856M009M171M340M517M705A73723
1321.9044A78831N325N553N793O046O312O592O887P197P524P867Q229B60766
1311.7401B69776R430R874J0338J0826J1338J1874J2435J3021J3631J4268D01739
1302.3575D17350J6317J7041J7782J8537J9299K0063K0822K1567K2288F14038
1293.757F37643K4173K4656K5035K5288K5393K5326K5066K4587K3869H83932
1285.1564I05586K0134J8336J6270J3948J1399Q655N759K760k91l335I92902
1275.7739I83710j1902j4412j6689j8708k0454k1924k3116k4042k4713G82598
1267.1732G57223k5408k5275k4997k4597k4098k3517k2873k2181k1455E22115
1258.5726E02168j9182j8421j7669j6931j6209j5508j4829j4172j3542C42770
1249.972C30416j1798j1266j0759j0275r815r377q959q562q186p827B26105
1240.5895B18941o856o564o288o023n774n535n309n095m889m695m511A53068
1230.4252A48902m006l855l709l571l439l313l193l079k969k865k765A09469
1220.2607A06892k491k406k327k250k176k106k038j974j911j852j794H1827
1210.0964H0141j636j587j540j495j452j409j370j330j293j257j223j189F2203
1199.1501F1078j096j066j038j012r85r60r35r12q89q67q46q25q04p86D5964
1186.6403D5221p26p08o92o76o61o45o31o17o02n90n76n64n51n40n28C5398
1173.3484C4892m95m85m75m65m55m46m38m28m20m11m04l95l88l80l73B8068
1160.0565B7709l52l45l39l33l27l20l15l09l04k98k93k87k83k77k73B2786
1146.7646B2522k59k54k50k46k42k38k34k30k26k23k19k15k12k09k05A8858
1133.4728A8659j96j93j90j86j84j82j78j76j73j70j68j66j63j60j59A5859
1120.1809A5706j52j49j47j46j43j41j39j37j35j34j31j30j28j26j25A3521
1106.889A3399j19j18j17j15j13j12j10Tj07j06j05j04j02j01j00r8A1564
1092.8153A1468r4Tr3r1r0Tq8q7q6q5q4q3q2q1q0p9p8Tp6Tp4Tp3p2Tp0I268
1070.9229I199o8To7o6o5To4o3o2To1To0n9Tn8n7Tn6Tn5n4Tn3Un1n2n0G440
1046.6847G390m9Tm8Tm7Um6m5Um4Tm3Tm2m3m1m2m1m0Ul9m0l8l9l8l7l8F065
1021.6648F029l7l5l6l5l6l4l5l4Tl3Vl2Vl1Ul0Vk9Wk8Uk7Tk8k6k7Tk6D797
989.608D771k5k6k5Uk4Tk5k4Tk3k4k3Vk2k3k2Uk1k2k1k2k1Tk0k1k0D064
964.58795D044k0Tj9k0j9Tk0j9j8j9Tj8Tj9j8Tj7j8Tj7Yj6j7j6j7j6UK041E488
936.4405E480pWopoWnonVmnmXlmlVklkTljkTjkjW%j%VJ%J%JUKJKJKULE315
881.7093E318KLTMk483J3UJ4J3J4J3J4XJ5J4J5J4J5WJ6J5TJ6YJ7J6J7C382
848.8706C399J7TJ8J7J8TJ7J9J8UJ9XK0J9K0VK1K0K1UK2K1K2K1K2K3D084
820.72314D106K3VK4K3K4TK5K4K5VK6K5K6K7K6K7VK8VK9VL0UL1L0L1L2E153
789.4482E185L2L3VL4TL5L4L5L6L5L7L6L7UL8TL9TM0L9M0M1UM2M3M2F342
764.4282F386M4TM5M6UM7TM8TM9N0M9N1UN3N2N4N3N5TN6TN7TN9N8O0G933
740.1901G994O2TO3O4O5TO6O7TO9TP0P1P2P3TP5TP7TP8P9Q1TQ2Q3Q5A0030
717.51575A0117Q7Q9R0R1R3TR5R6R8TJ00J02TJ05TJ07J09J10J11J14TJ17A2461
698.7508A2581J21J23J25J27J29J31J32J35J36J39J41J43J45J47J49A4756
685.4589A4910J57J59J62J64J67J69J72J75J78J81J84J87J90J93J96A7744
672.16705A7947K07K10K14K17K21K26K29K33K38K42K46K50K56K60K65B1730
658.8752B2005K80K85K91K97L02L08L14L20L27L33L40L47L54L61L69B7209
645.5833B7593L92M01M09M18M27M36M46M56M66M76M87M98N10N21N34C5016
632.2915C5575N72N85O00O15O29O45O61O78O95P12P31P50P69P89Q10D6648
618.99963D7503Q77R02R26R52R79J007J035J065J096J129J161J196J233F2330
607.2715F3639J349J391J434J481J527J578J628J683J738J797J858J922H5012
596.32526H7070K129K206K285K367K455K545K641K740K844K954L068L189A21809
585.379A25257L587L733L888M048M219M397M585M783M990N210N440A79819
575.21466A85756O206O489O787P099P429P776Q140Q522Q923R345R786B82505
565.0503B93235J1232J1756J2299J2861J3442J4039J4648J5269J5896D31202
556.4497D48352J7763J8356J8920J9441J9907K0305K0617K0825K0911F46254
547.84906F66896K0248J9657J8856J7833J6582J5103J3401J1490R392H16592
539.2485H21341K281k30k736n192p557r788j1854j3728j5390j6827j8037G03264
529.0841F83484k0334k0694k0878k0906k0795k0567k0239j9827j9349D81076
520.48346D62826j7652j7037j6410j5781j5155j4536j3929j3334j2758C14036
511.88287C02377j1139j0640j0161r704r266q849q451q072p711p368p041A97244
501.7185A90808o156n890n637n396n169m952m746m550m364m186m019A31884
491.55414A28178l561l423l292l167l047k934k825k721k623k528k438I3266
481.38977I0996k191k116k045j975j910j846j786j728j673j619j568j519F7548
470.44354F6121j383j341j302j262j226j190j155j122j091j059j030j002E0984
459.4973E0037r22q97q73q50q28q06p86p66p46p27p09o92o75o58o42C7833
446.20544C7222n98n83n70n56n44n31n19n07m97m85m74m64m54m44m35B9136
432.91357B8720m08l99l91l82l75l67l60l53l45l39l32l26l19l13l07B3103
419.62173B2808k90k84k79k74k69k64k59k55k49k46k41k37k32k29k24A8755
406.32986A8538k13k09k06k03j99j96j92j90j86j83j80j78j74j72j69A5522
393.038A5358j61j59j56j54j51j49j47j45j42j40j39j36j34j32j31A3054
379.74615A2928j25j23j21j20j18j16j14j13j11j10j08j07j06j03Tj01A1029
365.67242A0931r7r6r5r3r2r1r0q9q7Tq5q4q3q2q1q0p9p8p7Tp5p4Tp2H841
345.3437H770p0o9o8o7To6o5To3To2To1o0n9Tn8Tn6n7n5Tn4Tn3Tn2n1G037
321.88745F986n0m9Tm8Tm7Tm6Tm5Tm4Um3m2Um1Um0Tl9Ul8Tl7Ul6Ul5Ul4E377
290.6125E343l3Ul2l3l1l2l1Ul0l1l0k9Tl0k8k9k8Vk7Vk6Vk5k6k5Tk4D313
261.68317D289k4Uk3Wk2k3k2Tk1k2k1k2k1Tk0k1k0Tk1j9k0Tj9k0j9Uj8C591
235.09944C573j9j8Uj7j8j7j8j7VC345
224.1532C329  $$checkpoint
##END= $$ end of trans-N2F2 Raman data
##END= $$ end of file