//edit the following lines

var IRfilName= "acetoph.jdx";
var MolfilName= "acetoph.xyz";

IRLinks(3101, 1, 20, "mode3199_359.xyz","symm stretch of aromatic CH group (~3100 cm-1)");
IRLinks(3086, 1, 15, "mode3191_028.xyz","asymm stretch of aromatic CH group (~3085 cm-1)");
IRLinks(3062, 1, 15, "mode3184_096.xyz","asymm stretch of CH group (~3060 cm-1)");
IRLinks(3038, 1, 10, "mode3179_944.xyz","asymm stretch of CH group (~3040 cm-1)");
IRLinks(3029, 1, 10, "mode3168_859.xyz","asymm bend of CH3 group (~3030 cm-1)");
IRLinks(3005, 1, 20, "mode3154_485.xyz","symm stretch of methyl group (~3005 cm-1)");
IRLinks(2969, 1, 30, "mode3064_505.xyz","asymm stretch of methyl group (~2970 cm-1)");
IRLinks(2921, 1, 30, "mode3062_601.xyz","symm stretch of CH group (~2920 cm-1)");
IRLinks(1684, 1, 30, "mode2038_519.xyz","Carbonyl stretching band (~1685 cm-1)");
IRLinks(1599, 1, 30, "mode1628_422.xyz","C-C of aromatic group (~1600 cm-1)");
IRLinks(1449, 1, 20, "mode1461_934.xyz","symm stretch of CH3 group (~1450 cm-1)");
IRLinks(1359, 1, 30, "mode1385_552.xyz","C-H twist of methyl group (~1360 cm-1)");
IRLinks(1265, 1, 20, "mode1242_431.xyz","scissors of aromatic C-H groups (~1265 cm-1)");
IRLinks(1180, 1, 40, "mode1198_093.xyz","scissors of CH group (~1180 cm-1)");
IRLinks(1078, 1, 30, "mode1081_536.xyz","symm stretch of CH3 group (~1080 cm-1)");
IRLinks(1025, 1, 20, "mode1066_982.xyz","symm stretch of CH group (~1025 cm-1)");
IRLinks(1001, 1, 20, "mode1055_054.xyz","asymm bend of CH3 group (~1000 cm-1)");
IRLinks(956, 1, 20, "mode1011_181.xyz","aromatic ring perturbation mode (~955 cm-1)");
IRLinks(760, 1, 20, "mode0891_705.xyz","aromatic ring perturbation mode (~760 cm-1)");
IRLinks(691, 1, 20, "mode0808_075.xyz","aromatic ring perturbation mode (~690 cm-1)");
IRLinks(588, 1, 20, "mode0581_953.xyz","concerted rocking mode of CH groups (~590 cm-1)");

var ShowDesc= "T";

var title= "acetophenone";
var author= "Prof. Robert John Lancashire";
var address1= "Department of Chemistry";
var address2= "University of the West Indies";
var address3= "Mona, Kingston 7, JAMAICA";
var lastMod= "9th August 2005";

//you should not need to edit the html files.