Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
CH3CH(CH3)CN | Propanenitrile, 2-methyl- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.092 | 1987Kuchitsu(II/15) | !assumed, methyl C's | 4 | 7 | ||
rCH | 1.091 | 1987Kuchitsu(II/15) | !assumed, C with CH | 3 | 6 | ||
rCN | 1.159 | 1987Kuchitsu(II/15) | !assumed | 1 | 2 | ||
rCC | 1.481 | 1987Kuchitsu(II/15) | 2 | 3 | |||
rCC | 1.522 | 1987Kuchitsu(II/15) | !assumed, to methyl C's | 3 | 4 | ||
aCCC | 113.0 | 1987Kuchitsu(II/15) | !assumed, methyl to methyl | 4 | 3 | 5 | |
dCCCN | 52.5 | 1987Kuchitsu(II/15) | !methyl plane and C#N bond | 2 | 3 | 4 | 5 |
squib | reference |
---|---|
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |