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 |
---|---|---|
1.80189 | 0.34632 | 0.29022 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.428 | 1 | 3 | 1986Vaj/Tre:4352 | |||
rCH | 1.069 | 1 | 2 | 1986Vaj/Tre:4352 | mean of all CH bonds | ||
aCCC | 124.6 | 3 | 1 | 4 | 1986Vaj/Tre:4352 | ||
aHCC | 120.9 | 1 | 3 | 5 | 1986Vaj/Tre:4352 | middle C - C - H | |
aHCC | 117.7 | 2 | 1 | 3 | 1986Vaj/Tre:4352 | by symmetry |
Bond Type | Count |
---|---|
C=C | 1 |
H-C | 5 |
C-C | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 1.0690 | 0.0000 |
C3 | -1.2643 | -0.6638 | 0.0000 |
C4 | 1.2643 | -0.6638 | 0.0000 |
H5 | -2.1768 | -0.1068 | 0.0000 |
H6 | 2.1768 | -0.1068 | 0.0000 |
H7 | -1.2643 | -1.7328 | 0.0000 |
H8 | 1.2643 | -1.7328 | 0.0000 |
C1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0690 | 1.4280 | 1.4280 | 2.1794 | 2.1794 | 2.1450 | 2.1450 | |
H2 | 1.0690 | 2.1450 | 2.1450 | 2.4741 | 2.4741 | 3.0739 | 3.0739 | |
C3 | 1.4280 | 2.1450 | 2.5287 | 1.0690 | 3.4859 | 1.0690 | 2.7454 | |
C4 | 1.4280 | 2.1450 | 2.5287 | 3.4859 | 1.0690 | 2.7454 | 1.0690 | |
H5 | 2.1794 | 2.4741 | 1.0690 | 3.4859 | 4.3536 | 1.8645 | 3.8059 | |
H6 | 2.1794 | 2.4741 | 3.4859 | 1.0690 | 4.3536 | 3.8059 | 1.8645 | |
H7 | 2.1450 | 3.0739 | 1.0690 | 2.7454 | 1.8645 | 3.8059 | 2.5287 | |
H8 | 2.1450 | 3.0739 | 2.7454 | 1.0690 | 3.8059 | 1.8645 | 2.5287 |
squib | reference | DOI |
---|---|---|
1986Vaj/Tre:4352 | Vajda, E., Tremmel, J., Rozsondai, B., Hargittai, I., Maltsev, A. K., Kagramanov, N. D., Nefedov, O. M., Molecular Structure of Allyl Radical from Electron Diffraction, J. Am. Chem. Soc. 108 4352-4353 | 10.1021/ja00275a020 |
1992Hir/Yam:2963 | Hirota, E.; Yamada, C.; Okunishi, M. "Infrared diode alser spectroscopy of the allyl radical. The (nu)11 band." Journal of Chemical Physics. 97, 2963-2970 (1992) | 10.1063/1.463037 |
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