Nitrogen Monoxide
To Intro, NO2, and anisole

 NO optimized geometry from the best ab initio basis set DZV(Double Zeta Valence) is displayed below.

NO bond lengths and optimized geometry (DZV)
A comparison between bond length vs. basis sets is below.
Basis sets
3-21G
6-31G
DZV
Bond length N=O (Angstrom)
1.201430
1.165350
1.201908



 

NO HOMO.
The HOMO orbital is the highest electron occupying orbital.
 

NO Vibrational mode.
NO has only one vibrational mode at 1157.290039 cm^-1. The literature value is 1904.2 cm^-1 1.
 NO potential energy vs. bond streching is plotted for each level theory (321G, 631G and DZV)

Based on template by A. Herráez as modified by J. Gutow
Page skeleton and JavaScript generated by export to web function using Jmol 11.8.20 2010-02-28 19:28 on Mar 17, 2010.