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 |
---|---|
C3H6O | 2-Propen-1-ol |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.337 | 1992Kuchitsu(II/21) | 2 | 3 | |||
rCC | 1.502 | 1992Kuchitsu(II/21) | 1 | 2 | |||
rCO | 1.428 | 1992Kuchitsu(II/21) | 1 | 4 | |||
rCH | 1.078 | 1992Kuchitsu(II/21) | end C to O side H | 3 | 8 | ||
rCH | 1.091 | 1992Kuchitsu(II/21) | end C to opp side O H | 3 | 9 | ||
rCH | 1.092 | 1992Kuchitsu(II/21) | middle C | 2 | 7 | ||
rCH | 1.096 | 1992Kuchitsu(II/21) | C next to O | 1 | 5 | ||
rCH | 1.102 | 1992Kuchitsu(II/21) | C next to O | 1 | 6 | ||
rOH | 0.960 | 1992Kuchitsu(II/21) | 4 | 10 | |||
aCCC | 123.9 | 1992Kuchitsu(II/21) | 1 | 2 | 3 | ||
aCCO | 111.8 | 1992Kuchitsu(II/21) | 2 | 1 | 4 | ||
aHCC | 122.0 | 1992Kuchitsu(II/21) | outside H | 2 | 3 | 8 | |
aHCC | 119.8 | 1992Kuchitsu(II/21) | outside H | 2 | 3 | 9 | |
aHCC | 121.0 | 1992Kuchitsu(II/21) | towards end C | 3 | 2 | 7 | |
aHCC | 107.7 | 1992Kuchitsu(II/21) | 2 | 1 | 5 | ||
aHCO | 113.3 | 1992Kuchitsu(II/21) | 4 | 1 | 5 | ||
aHCC | 108.0 | 1992Kuchitsu(II/21) | 2 | 1 | 6 | ||
aHCO | 107.3 | 1992Kuchitsu(II/21) | 4 | 1 | 6 | ||
aHOC | 107.3 | 1992Kuchitsu(II/21) | 1 | 4 | 10 | ||
dCCCO | -122.9 | 1992Kuchitsu(II/21) | 3 | 2 | 1 | 4 | |
dCCOH | 55.9 | 1992Kuchitsu(II/21) | 2 | 1 | 4 | 10 |
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. |