Interpretation of the IR and Raman spectra of ammonia borane
A number of interpreted spectra are available for interactive Jmol/JSpecView display
(IR Gaussian) --- (R Gaussian) --- overlay the two --- split overlay ---
(IR scan) --- (R scan) --- overlay the two --- split overlay ---
overlay the IR --- split overlay --- overlay the Raman --- split overlay
Toggle Grid Toggle Coordinates Reverse plot



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
E 2C3 (z) 3σv linear,
rotations		 quadratic
A1 1 1 1 z x2+y2, z2
A2 1 1 -1 Rz
E 2 -1 0 (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.
References:
InChIKey: WZMUUWMLOCZETI-UHFFFAOYSA-N
Ammonia borane on wikipedia and ChemSpider

Study of the N-H···H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction
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: 10.1021/ja9825332

A 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. Lancashire,
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.
URL http://wwwchem.uwimona.edu.jm/spectra/JSpecView2/sample/NH3BH3.html