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 |
---|---|---|
5.20590 | 0.93168 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCO | 1.405 | 1 | 2 | 1982Jackels:505 | |||
rCH | 1.112 | 1 | 3 | 1982Jackels:505 | |||
aHCO | 111.3 | 2 | 1 | 3 | 1982Jackels:505 | ||
aHCH | 107.58 | 3 | 1 | 4 | 1982Jackels:505 | by symmetry |
Bond Type | Count |
---|---|
C-O | 1 |
H-C | 3 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | -0.5899 |
O2 | 0.0000 | 0.0000 | 0.8151 |
H3 | 0.0000 | 1.0360 | -0.9938 |
H4 | 0.8972 | -0.5180 | -0.9938 |
H5 | -0.8972 | -0.5180 | -0.9938 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4050 | 1.1120 | 1.1120 | 1.1120 | |
O2 | 1.4050 | 2.0846 | 2.0846 | 2.0846 | |
H3 | 1.1120 | 2.0846 | 1.7945 | 1.7945 | |
H4 | 1.1120 | 2.0846 | 1.7945 | 1.7945 | |
H5 | 1.1120 | 2.0846 | 1.7945 | 1.7945 |
squib | reference | DOI |
---|---|---|
1982Jackels:505 | Jackels, Charles, A theoretical potential energy surface study of several states of the methoxy radical, J. of Chem. Phys., Vol. 76, #1, pgs. 505-515 | 10.1063/1.442752 |
1989Liu/Dam:2266 | Liu, X.; Damo, C.; Lin, T.; Foster, S.; Misra, P.; Yu, L.; Miller, T. "Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy Radical." Journal of Physical Chemistry. 93, 2266-2275 (1989) | 10.1021/j100343a016 |
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