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Nitrogen dioxide.
To intro, NO, and anisole

NO2 optimized geometry, HOMO orbitals and vibrational modes from the best ab initio theory (DZV) are shown below.

NO2 bond length and angle.

NO2 is a nonlinear molecule with a bond angle of 136.4 degrees and the two bond lengths of 1.2 Angstrom. The table below display bond length results from each level theory. The literature value of a N=O bond length is 1.22 Angstrom ².

Basis sets	321G	631G	DZV
Bond length first N=O (Angstrom)	1.204208	1.189918	1.203039
Bond length second N=O (Angstrom)	1.204211	1.189919	1.203038

NO2 HOMO.

NO2 HOMO is the highest electrom occupying orbital.

NO2 vibrational mode 1.

The first vibrational mode for NO2 is 733.229980 cm^-1. The NIST value is 750 cm^-1 ¹.

Insert a caption for NO2 vibrational mode 2 here.

The second vibrational mode for NO2 is at 1404.380005 cm^-1. The NIST value is 1318 cm^-1 ¹.

NO2 vibrational mode 3.

The third vibrational mode for NO2 is at 1505.349906 cm^-1. The NIST value is 1618 cm^-1 ¹.

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.

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