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 |
---|---|
C4H6 | Bicyclo[1.1.0]butane |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.497 | 1969Cox/Har:1976 | across ring | 1 | 2 | ||
rCC | 1.498 | 1969Cox/Har:1976 | 1 | 3 | |||
rCH | 1.093 | 1969Cox/Har:1976 | corner of ring | 3 | 8 | ||
rCH | 1.071 | 1969Cox/Har:1976 | in middle | 1 | 9 | ||
aCCC | 60.0 | 1969Cox/Har:1976 | across center and to corner | 2 | 1 | 3 | |
aCCC | 60.0 | 1969Cox/Har:1976 | corner of ring | 1 | 3 | 2 | |
aCCC | 98.3 | 1969Cox/Har:1976 | across a side | 3 | 1 | 4 | |
aHCH | 115.6 | 1969Cox/Har:1976 | 5 | 4 | 7 | ||
aHCC | 116.9 | 1969Cox/Har:1976 | corner to middle | 1 | 3 | 8 | |
aHCC | 118.1 | 1969Cox/Har:1976 | corner to middle | 1 | 3 | 6 | |
aHCC | 129.9 | 1969Cox/Har:1976 | corner to middle H | 3 | 1 | 9 | |
aHCC | 128.4 | 1969Cox/Har:1976 | across center to H | 1 | 2 | 10 |
squib | reference |
---|---|
1969Cox/Har:1976 | Cox, Harmony, Nelson, Wiberg, Microwave Spectrum and Stucture of Bicyclo[1.1.0]butane, J. of Chem. Phys., Vol. 50, #5, pgs. 1976-1980 |