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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 |
|---|---|---|
| 1.74733 | 0.30333 | 0.25845 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rBH | 1.193 | 1 | 2 | 1982Tho/Gwi:3822-3827 | r0 | ||
| rBN | 1.418 | 1 | 3 | 1982Tho/Gwi:3822-3827 | |||
| rNH | 1.005 | 3 | 5 | 1982Tho/Gwi:3822-3827 | cis | ||
| rNH | 1.000 | 3 | 6 | 1982Tho/Gwi:3822-3827 | |||
| aNBN | 122 | 3 | 1 | 4 | 1982Tho/Gwi:3822-3827 | ||
| aBNH | 121.1 | 1 | 3 | 5 | 1982Tho/Gwi:3822-3827 | ||
| aBNH | 123.7 | 1 | 3 | 6 | 1982Tho/Gwi:3822-3827 | ||
| Bond Type | Count |
|---|---|
| B-H | 1 |
| B-N | 2 |
| N-H | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.0000 | 0.0000 | 0.5072 |
| H2 | 0.0000 | 0.0000 | 1.7002 |
| N3 | 0.0000 | 1.2402 | -0.1803 |
| N4 | 0.0000 | -1.2402 | -0.1803 |
| H5 | 0.0000 | 2.1114 | 0.3207 |
| H6 | 0.0000 | 1.3221 | -1.1769 |
| H7 | 0.0000 | -2.1114 | 0.3207 |
| H8 | 0.0000 | -1.3221 | -1.1769 |
| B1 | H2 | N3 | N4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| B1 | 1.1930 | 1.4180 | 1.4180 | 2.1197 | 2.1411 | 2.1197 | 2.1411 | |
| H2 | 1.1930 | 2.2526 | 2.2526 | 2.5221 | 3.1663 | 2.5221 | 3.1663 | |
| N3 | 1.4180 | 2.2526 | 2.4804 | 1.0050 | 1.0000 | 3.3889 | 2.7494 | |
| N4 | 1.4180 | 2.2526 | 2.4804 | 3.3889 | 2.7494 | 1.0050 | 1.0000 | |
| H5 | 2.1197 | 2.5221 | 1.0050 | 3.3889 | 1.6929 | 4.2229 | 3.7460 | |
| H6 | 2.1411 | 3.1663 | 1.0000 | 2.7494 | 1.6929 | 3.7460 | 2.6443 | |
| H7 | 2.1197 | 2.5221 | 3.3889 | 1.0050 | 4.2229 | 3.7460 | 1.6929 | |
| H8 | 2.1411 | 3.1663 | 2.7494 | 1.0000 | 3.7460 | 2.6443 | 1.6929 |
| squib | reference | DOI |
|---|---|---|
| 1982Tho/Gwi:3822-3827 | LR Thorne, WD Gwinn "Microwave spectra and molecular structure of boranediamine" J. Am. Chem. Soc. 1982, 104, 3822-3827 | 10.1021/ja00378a008 |
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