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 | Pyridine |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCN | 1.340 | 1966Herzberg | 1 | 3 | |||
rCC | 1.390 | 1966Herzberg | near CN bond | 3 | 5 | ||
rCC | 1.400 | 1966Herzberg | far from CN bond | 2 | 5 | ||
aHCC | 120.7 | 1966Herzberg | by symmetry | 5 | 2 | 7 | |
aCNC | 116.7 | 1966Herzberg | 3 | 1 | 4 | ||
aCCN | 124.0 | 1966Herzberg | 1 | 3 | 5 | ||
aCCC | 118.6 | 1966Herzberg | 5 | 2 | 6 | ||
aCCC | 118.1 | 1966Herzberg | 2 | 5 | 3 |
squib | reference |
---|---|
1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 |