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 |
---|---|
C5H10O | 2-Butanone, 3-methyl- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCO | 1.217 | 1992Kuchitsu(II/21) | 1 | 2 | |||
rCC | 1.525 | 1992Kuchitsu(II/21) | average, from C with =O | 2 | 6 | ||
rCC | 1.534 | 1992Kuchitsu(II/21) | average | 8 | 15 | ||
rCH | 1.113 | 1992Kuchitsu(II/21) | average | 3 | 6 | ||
aCCC | 118.0 | 1992Kuchitsu(II/21) | center C has =O | 6 | 2 | 8 | |
aCCO | 120.8 | 1992Kuchitsu(II/21) | 1 | 2 | 6 | ||
aCCC | 108.0 | 1992Kuchitsu(II/21) | to end | 2 | 8 | 15 | |
aCCC | 113.4 | 1992Kuchitsu(II/21) | to end | 2 | 8 | 16 | |
aCCC | 111.7 | 1992Kuchitsu(II/21) | around the ends | 15 | 8 | 16 | |
aHCH | 108.7 | 1992Kuchitsu(II/21) | average | 3 | 6 | 4 | |
dOCCH | 140.0 | 1992Kuchitsu(II/21) | to center H | 1 | 2 | 8 | 7 |
squib | reference |
---|---|
1992Kuchitsu(II/21) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992. |