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 |
---|---|---|
0.28878 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rBC | 1.534 | 1 | 2 | 1977Ven/Tay:17-23 | |||
rCO | 1.135 | 2 | 3 | 1977Ven/Tay:17-23 | |||
rHB | 1.221 | 1 | 4 | 1977Ven/Tay:17-23 | |||
aHBC | 103.79 | 2 | 1 | 4 | 1977Ven/Tay:17-23 | ||
aHBH | 114.5 | 4 | 1 | 5 | 1977Ven/Tay:17-23 |
Bond Type | Count |
---|---|
B-C | 1 |
C#O | 1 |
H-B | 3 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.0000 | 0.0000 | -1.3492 |
C2 | 0.0000 | 0.0000 | 0.1848 |
O3 | 0.0000 | 0.0000 | 1.3198 |
H4 | 0.0000 | 1.1858 | -1.6403 |
H5 | 1.0269 | -0.5929 | -1.6403 |
H6 | -1.0269 | -0.5929 | -1.6403 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5340 | 2.6690 | 1.2210 | 1.2210 | 1.2210 | |
C2 | 1.5340 | 1.1350 | 2.1764 | 2.1764 | 2.1764 | |
O3 | 2.6690 | 1.1350 | 3.1887 | 3.1887 | 3.1887 | |
H4 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 | |
H5 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 | |
H6 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 |
squib | reference | DOI |
---|---|---|
1977Ven/Tay:17-23 | AC Venkatachar, RC Taylor, RL Kuczkowski "Microwave spectrum, structure, quadrupole coupling constants and dipole moment of carbon monoxide-borane" J. Mol. Struct. 38, 1977, 17-23 | 10.1016/0022-2860(77)87074-9 |
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