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 |
---|---|
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.344 | 1998Kuc | 1 | 2 | |||
rCC | 1.344 | 1998Kuc | 3 | 4 | |||
rCC | 1.469 | 1998Kuc | 2 | 3 | |||
rCCl | 1.742 | 1998Kuc | 2 | 5 | |||
rCH | 1.098 | 1 | 7 | ||||
aCCC | 123.5 | 1998Kuc | 1 | 2 | 3 | ||
aCCC | 125.6 | 1998Kuc | 2 | 3 | 4 | ||
aCCCl | 117.2 | 1998Kuc | 3 | 2 | 5 |
squib | reference |
---|---|
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 |