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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.

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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

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NO2 HOMO.

NO2 HOMO is the highest electrom occupying orbital.

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NO2 vibrational mode 1.

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

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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.

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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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