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 |
---|---|
CH3CHS | Thioacetaldehyde |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCS | 1.610 | 1987Kuchitsu(II/15) | 1 | 3 | |||
rCH | 1.089 | 1987Kuchitsu(II/15) | C has =S | 1 | 4 | ||
rCC | 1.506 | 1987Kuchitsu(II/15) | 1 | 2 | |||
rCH | 1.090 | 1987Kuchitsu(II/15) | in plane H | 2 | 5 | ||
rCH | 1.098 | 1987Kuchitsu(II/15) | out of plane H | 2 | 6 | ||
aCCS | 125.3 | 1987Kuchitsu(II/15) | 2 | 1 | 3 | ||
aHCC | 119.4 | 1987Kuchitsu(II/15) | to single H | 2 | 1 | 4 | |
aHCC | 111.2 | 1987Kuchitsu(II/15) | to in plane H | 1 | 2 | 5 | |
aHCC | 110.1 | 1987Kuchitsu(II/15) | to out of plane H | 1 | 2 | 6 |
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. |