The IR and Raman spectra were simulated using WebMO as the interface to Gaussian 09
and exported as a DAT file of X,Y pairs in simple JCAMP-DX format.
These files can be directly read by JSpecView.
In order to make use of this on-line facility you need to be
aware that there is a time limit imposed on any calculation which
restricts the size and complexity of the molecule investigated.
In this case the processing time for ammonia borane, belonging to
the C3v point group, was under 5 seconds.
C3v Point Group
||(x, y) (Rx, Ry)
||(x2-y2, xy) (xz, yz)
It is expected that the A1
and E terms will be both
IR and Raman active.
Ammonia borane on wikipedia and
of the N-H···H-B Dihydrogen Bond Including
the Crystal Structure of BH3NH3 by Neutron
Wim T. Klooster, Thomas F. Koetzle, Per E. M. Siegbahn, Thomas B.
Richardson and Robert H. Crabtree.
J. Am. Chem. Soc., 1999, 121 (27), pp 6337-6343, DOI:
Comparative Study of the Structural, Electronic, and Vibrational
Properties of NH3BH3 and
LiNH2BH3: Theory and Experiment
Seung Mi Lee, Xiang-Dong Kang, Ping Wang, Hui-Ming Cheng and
Young Hee Lee, ChemPhysChem 2009, 10, 1825 - 1833.
Copyright © 2012 by The Department of
Chemistry, UWI, Jamaica, all rights reserved.
Created and maintained by Prof. Robert J.
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created February 2012. Links checked and/or last
modified 16th June 2012.