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 |
---|---|
C5H5N | Bicyclo[1.1.0]butane-1-carbonitrile |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCN | 1.162 | 1995Kuchitsu(II/23) | !assumed | 10 | 11 | ||
rCC | 1.398 | 1995Kuchitsu(II/23) | !assumed, from ring out | 7 | 11 | ||
rCC | 1.518 | 1995Kuchitsu(II/23) | from apex | 3 | 7 | ||
rCC | 1.514 | 1995Kuchitsu(II/23) | from apex | 3 | 9 | ||
rCC | 1.498 | 1995Kuchitsu(II/23) | 7 | 9 | |||
aCCC | 129.1 | 1995Kuchitsu(II/23) | ring out | 3 | 7 | 11 |
squib | reference |
---|---|
1995Kuchitsu(II/23) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995 |