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 |
---|---|
C6H5CH3 | toluene |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.394 | 1981Ami/Cho:42 | 1 | 2 | |||
rCC | 1.395 | 1981Ami/Cho:42 | 2 | 3 | |||
rCC | 1.395 | 1981Ami/Cho:42 | 3 | 4 | |||
rCC | 1.513 | 1981Ami/Cho:42 | 1 | 7 | |||
rCH | 1.081 | 1981Ami/Cho:42 | 2 | 8 | |||
rCH | 1.083 | 1981Ami/Cho:42 | 3 | 9 | |||
rCH | 1.081 | 1981Ami/Cho:42 | 4 | 10 | |||
rCH | 1.100 | 1981Ami/Cho:42 | !assumed | 7 | 13 | ||
aCCC | 119.0 | 1981Ami/Cho:42 | 2 | 1 | 6 | ||
aCCC | 120.6 | 1981Ami/Cho:42 | 1 | 2 | 3 | ||
aCCC | 120.2 | 1981Ami/Cho:42 | 2 | 3 | 4 | ||
aCCC | 119.4 | 1981Ami/Cho:42 | 3 | 4 | 5 | ||
aHCC | 119.9 | 1981Ami/Cho:42 | 1 | 2 | 8 | ||
aHCC | 119.9 | 1981Ami/Cho:42 | 2 | 3 | 9 | ||
aHCC | 110.7 | 1981Ami/Cho:42 | !assumed | 1 | 7 | 13 |
squib | reference |
---|---|
1981Ami/Cho:42 | V Amir-Ebrahimi, A Choplin, J Demaison, G Roussy, "Microwave spectrum of the 13C-Ring-Monosubstituted toluenes and Structure of Toluene" J. Mol. Spect. 89, 42-52, 1981 |