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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 |
---|---|
CH2ClCH2CH2CH3 | Butane, 1-chloro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.110 | 1976Hellwege(II/7) | average | 1 | 2 | ||
rCC | 1.533 | 1976Hellwege(II/7) | average | 1 | 4 | ||
rCCl | 1.780 | 1976Hellwege(II/7) | 1 | 14 | |||
aCCC | 112.1 | 1976Hellwege(II/7) | average | 1 | 4 | 7 | |
aCCCl | 110.8 | 1976Hellwege(II/7) | 4 | 1 | 14 | ||
aHCC | 110.6 | 1976Hellwege(II/7) | average | 2 | 1 | 4 |
squib | reference |
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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. |