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 |
---|---|
C4H8O2 | 1,3-Dioxane |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCO | 1.393 | 1987Kuchitsu(II/15) | to C in between O | 1 | 2 | ||
rCO | 1.439 | 1987Kuchitsu(II/15) | 2 | 4 | |||
rCC | 1.528 | 1987Kuchitsu(II/15) | 4 | 6 | |||
rCH | 1.095 | 1987Kuchitsu(II/15) | 1 | 7 | |||
aOCO | 115.0 | 1987Kuchitsu(II/15) | 2 | 1 | 3 | ||
aCOC | 110.9 | 1987Kuchitsu(II/15) | 1 | 2 | 4 | ||
aCCO | 109.2 | 1987Kuchitsu(II/15) | 2 | 4 | 6 | ||
aCCC | 107.7 | 1987Kuchitsu(II/15) | 4 | 6 | 5 |
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. |