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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 |
---|---|
C3H8O2 | Propylene glycol |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.540 | 1987Kuchitsu(II/15) | 5 | 8 | |||
rCO | 1.420 | 1987Kuchitsu(II/15) | 1 | 8 | |||
rCH | 1.095 | 1987Kuchitsu(II/15) | 5 | 6 | |||
rOH | 1.000 | 1987Kuchitsu(II/15) | 1 | 2 | |||
aCCC | 112.2 | 1987Kuchitsu(II/15) | 5 | 8 | 10 | ||
aHOC | 108.0 | 1987Kuchitsu(II/15) | 2 | 1 | 8 | ||
aCCO | 108.1 | 1987Kuchitsu(II/15) | 1 | 8 | 5 | ||
aHCC | 109.5 | 1987Kuchitsu(II/15) | 6 | 5 | 8 | ||
dHOCC | 45.8 | 1987Kuchitsu(II/15) | in attached order | 2 | 1 | 8 | 10 |
dOCCO | 58.4 | 1987Kuchitsu(II/15) | 1 | 8 | 5 | 3 | |
dHOCC | 166.4 | 1987Kuchitsu(II/15) | HO-middle C-C next to O | 2 | 1 | 8 | 5 |
aHCO | 105.0 | 1987Kuchitsu(II/15) | !assumed | 2 | 1 | 8 | |
dHCCC | 180.0 | 1987Kuchitsu(II/15) | !assumed | 5 | 8 | 10 | 13 |
squib | reference |
---|---|
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |