Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.19111 | 0.08397 | 0.05834 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.394 | 1 | 2 | 1981Ami/Cho:42 | |||
rCC | 1.395 | 2 | 3 | 1981Ami/Cho:42 | |||
rCC | 1.395 | 3 | 4 | 1981Ami/Cho:42 | |||
rCC | 1.513 | 1 | 7 | 1981Ami/Cho:42 | |||
rCH | 1.081 | 2 | 8 | 1981Ami/Cho:42 | |||
rCH | 1.083 | 3 | 9 | 1981Ami/Cho:42 | |||
rCH | 1.081 | 4 | 10 | 1981Ami/Cho:42 | |||
rCH | 1.100 | 7 | 13 | 1981Ami/Cho:42 | !assumed | ||
aCCC | 119 | 2 | 1 | 6 | 1981Ami/Cho:42 | ||
aCCC | 120.64 | 1 | 2 | 3 | 1981Ami/Cho:42 | ||
aCCC | 120.17 | 2 | 3 | 4 | 1981Ami/Cho:42 | ||
aCCC | 119.38 | 3 | 4 | 5 | 1981Ami/Cho:42 | ||
aHCC | 119.88 | 1 | 2 | 8 | 1981Ami/Cho:42 | ||
aHCC | 119.88 | 2 | 3 | 9 | 1981Ami/Cho:42 | ||
aHCC | 110.7 | 1 | 7 | 13 | 1981Ami/Cho:42 | !assumed |
Bond Type | Count |
---|---|
C:C | 6 |
C-C | 1 |
H-C | 8 |
Atom | x (Å) | y (Å) | z (Å) |
---|
squib | reference | DOI |
---|---|---|
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 | 10.1016/0022-2852(81)90158-2 |
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