✦ LIBER ✦

The geometry and vibrational frequencies of formyl cyanide, CHOCN

✍ Scribed by John D. Goddard

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 369 KB
Volume: 132
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87108-1

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✦ Synopsis

The structure of the recently prepared formyl cyanide molecule has been determined by ab initio calculations up to the level of split valence plus polarization with inclusion of electron correlation (6_31G*MP3). The 6-31G*MP3 geometry is: r,(CN) = 1.160, r.(C-C) = 1.476, r,(CO)= 1.207, r,(CH)= 1.098 A, o=(C-CN) = 178.32", a,(CCO)= 121.63", andar,(HCO) = 123.14".

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