✦ LIBER ✦

The structure and vibrational frequencies of NH2NO

✍ Scribed by John A. Harrison; Robert G.A.R. Maclagan; Andrew R. Whyte

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 428 KB
Volume: 130
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80433-x

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✦ Synopsis

The geometry of NHzNO has been optimised at the HF level of theory with basis sets ranging from STO-3G to 6-3 I 1 G**. The lowest-energy structure is not planar as previously predicted. The geometry of NHzNO was optimised at the MP2/6-3 lG** level of theory. The geometry of the planar structure was also optimised with various basis sets. The optimised structures and HF energies are reported for two conformers of NH,NO resulting from rotation about the NN bond. Harmonic vibrational frequencies for the four conformers are reported and scaled frequencies for the lowest energy structure given.

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