| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| A | B | C |
|---|---|---|
| 0.57747 | 0.31067 | 0.27998 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.497 | 1 | 2 | 1969Cox/Har:1976 | across ring | ||
| rCC | 1.498 | 1 | 3 | 1969Cox/Har:1976 | |||
| rCH | 1.093 | 3 | 8 | 1969Cox/Har:1976 | corner of ring | ||
| rCH | 1.071 | 1 | 9 | 1969Cox/Har:1976 | in middle | ||
| aCCC | 60 | 2 | 1 | 3 | 1969Cox/Har:1976 | across center and to corner | |
| aCCC | 60 | 1 | 3 | 2 | 1969Cox/Har:1976 | corner of ring | |
| aCCC | 98.3 | 3 | 1 | 4 | 1969Cox/Har:1976 | across a side | |
| aHCH | 115.6 | 5 | 4 | 7 | 1969Cox/Har:1976 | ||
| aHCC | 116.9 | 1 | 3 | 8 | 1969Cox/Har:1976 | corner to middle | |
| aHCC | 118.1 | 1 | 3 | 6 | 1969Cox/Har:1976 | corner to middle | |
| aHCC | 129.9 | 3 | 1 | 9 | 1969Cox/Har:1976 | corner to middle H | |
| aHCC | 128.4 | 1 | 2 | 10 | 1969Cox/Har:1976 | across center to H | |
| Bond Type | Count |
|---|---|
| C-C | 5 |
| H-C | 6 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.7485 | 0.0000 | -0.3163 |
| C2 | -0.7485 | 0.0000 | -0.3163 |
| C3 | 0.0000 | 1.1346 | 0.3126 |
| C4 | 0.0000 | -1.1346 | 0.3126 |
| H5 | 0.0000 | -1.1537 | 1.4054 |
| H6 | 0.0000 | 1.1537 | 1.4054 |
| H7 | 0.0000 | -2.0850 | -0.2273 |
| H8 | 0.0000 | 2.0850 | -0.2273 |
| H9 | 1.4137 | 0.0000 | -1.1557 |
| H10 | -1.4137 | 0.0000 | -1.1557 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4970 | 1.4977 | 1.4977 | 2.2036 | 2.2036 | 2.2171 | 2.2171 | 1.0710 | 2.3194 | |
| C2 | 1.4970 | 1.4977 | 1.4977 | 2.2036 | 2.2036 | 2.2171 | 2.2171 | 2.3194 | 1.0710 | |
| C3 | 1.4977 | 1.4977 | 2.2693 | 2.5359 | 1.0930 | 3.2646 | 1.0930 | 2.3328 | 2.3328 | |
| C4 | 1.4977 | 1.4977 | 2.2693 | 1.0930 | 2.5359 | 1.0930 | 3.2646 | 2.3328 | 2.3328 | |
| H5 | 2.2036 | 2.2036 | 2.5359 | 1.0930 | 2.3075 | 1.8796 | 3.6270 | 3.1447 | 3.1447 | |
| H6 | 2.2036 | 2.2036 | 1.0930 | 2.5359 | 2.3075 | 3.6270 | 1.8796 | 3.1447 | 3.1447 | |
| H7 | 2.2171 | 2.2171 | 3.2646 | 1.0930 | 1.8796 | 3.6270 | 4.1700 | 2.6847 | 2.6847 | |
| H8 | 2.2171 | 2.2171 | 1.0930 | 3.2646 | 3.6270 | 1.8796 | 4.1700 | 2.6847 | 2.6847 | |
| H9 | 1.0710 | 2.3194 | 2.3328 | 2.3328 | 3.1447 | 3.1447 | 2.6847 | 2.6847 | 2.8275 | |
| H10 | 2.3194 | 1.0710 | 2.3328 | 2.3328 | 3.1447 | 3.1447 | 2.6847 | 2.6847 | 2.8275 |
| squib | reference | DOI |
|---|---|---|
| 1966Har/Cox:5049 | Harmoy, M; Cox, K. "Microwave Spectrum, Dipole Moment, and Structure of Bicyclo[1.1.0]butane." Journal of the American Chemical Society. 88, 5049-5050 (1966) | 10.1021/ja00973a066 |
| 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 | 10.1063/1.1671318 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |