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 |
---|---|
C5H6S | Thiophene, 3-methyl- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCS | 1.714 | 1976Hellwege(II/7) | !assumed | 4 | 7 | ||
rCC | 1.370 | 1976Hellwege(II/7) | !assumed | 2 | 6 | ||
rCC | 1.423 | 1976Hellwege(II/7) | !assumed, between 2= | 2 | 3 | ||
rCH | 1.090 | 1976Hellwege(II/7) | !assumed, in ring | 1 | 2 | ||
rCH | 1.081 | 1976Hellwege(II/7) | !assumed, on methyl | 8 | 11 | ||
rCC | 1.530 | 1976Hellwege(II/7) | 3 | 11 | |||
aCSC | 92.2 | 1976Hellwege(II/7) | !assumed | 4 | 7 | 6 | |
aCCS | 111.5 | 1976Hellwege(II/7) | !assumed | 2 | 6 | 7 | |
aCCC | 112.5 | 1976Hellwege(II/7) | !assumed | 3 | 2 | 6 | |
aHCS | 119.9 | 1976Hellwege(II/7) | !assumed | 5 | 6 | 7 | |
aHCH | 109.5 | 1976Hellwege(II/7) | !assumed | 8 | 11 | 9 | |
aCCC | 123.0 | 1976Hellwege(II/7) | towards methyl | 2 | 3 | 11 |
squib | reference |
---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |