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 |
---|---|
CH3CH2CHO | Propanal |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.523 | 1992Kuchitsu(II/21) | CH3-CH2 | 1 | 2 | ||
rCH | 1.103 | 1992Kuchitsu(II/21) | out of plane, end C | 1 | 6 | ||
rCH | 1.096 | 1992Kuchitsu(II/21) | in plane, end C | 1 | 5 | ||
rCH | 1.105 | 1992Kuchitsu(II/21) | middle C | 2 | 8 | ||
rCC | 1.509 | 1992Kuchitsu(II/21) | C with =O | 2 | 3 | ||
rCO | 1.210 | 1992Kuchitsu(II/21) | 3 | 4 | |||
rCH | 1.115 | 1992Kuchitsu(II/21) | C with =O | 3 | 10 | ||
aHCH | 108.7 | 1992Kuchitsu(II/21) | in to out | 5 | 1 | 6 | |
aHCC | 110.3 | 1992Kuchitsu(II/21) | to end CH3 | 2 | 1 | 6 | |
aHCH | 107.0 | 1992Kuchitsu(II/21) | out to out | 6 | 1 | 7 | |
aHCC | 111.9 | 1992Kuchitsu(II/21) | 3 | 2 | 8 | ||
aCCC | 113.8 | 1992Kuchitsu(II/21) | 1 | 2 | 3 | ||
aHCH | 105.0 | 1992Kuchitsu(II/21) | 8 | 2 | 9 | ||
aCCO | 124.4 | 1992Kuchitsu(II/21) | 2 | 3 | 4 | ||
aHCC | 115.1 | 1992Kuchitsu(II/21) | to C with =O | 2 | 3 | 10 | |
aHCO | 120.5 | 1992Kuchitsu(II/21) | from symmetry | 4 | 3 | 10 | |
aHCC | 111.7 | 1992Kuchitsu(II/21) | from symmetry | 2 | 1 | 5 | |
aHCC | 106.8 | by symmetry | 1 | 2 | 8 |
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. |