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Ab initio calculations of the equilibrium geometries and vibrational frequencies of carbonyl cyanide, thiocarbonyl cyanide and thiopropynal

✍ Scribed by James Tyrrell


Book ID
113257333
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
482 KB
Volume
231
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


The geometry and vibrational frequencies
✍ John D. Goddard πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 369 KB

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.