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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 |
|---|---|---|
| 0.35329 | 0.35329 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rBP | 1.937 | 1 | 2 | 1973Dur/Li:2491 | |||
| rHB | 1.212 | 1 | 3 | 1973Dur/Li:2491 | |||
| rHP | 1.399 | 2 | 6 | 1973Dur/Li:2491 | |||
| aHBP | 103.6 | 2 | 1 | 3 | 1973Dur/Li:2491 | ||
| aHPB | 116.9 | 1 | 2 | 6 | 1973Dur/Li:2491 | ||
| aHBH | 114.6 | 3 | 1 | 4 | 1973Dur/Li:2491 | ||
| aHPH | 101.3 | 6 | 2 | 7 | 1973Dur/Li:2491 | ||
| Bond Type | Count |
|---|---|
| B-P | 1 |
| H-B | 3 |
| H-P | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.0000 | 0.0000 | -1.3812 |
| P2 | 0.0000 | 0.0000 | 0.5559 |
| H3 | 0.0000 | -1.1780 | -1.6661 |
| H4 | -1.0202 | 0.5890 | -1.6661 |
| H5 | 1.0202 | 0.5890 | -1.6661 |
| H6 | 0.0000 | 1.2476 | 1.1888 |
| H7 | -1.0805 | -0.6238 | 1.1888 |
| H8 | 1.0805 | -0.6238 | 1.1888 |
| B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| B1 | 1.9370 | 1.2120 | 1.2120 | 1.2120 | 2.8568 | 2.8568 | 2.8568 | |
| P2 | 1.9370 | 2.5149 | 2.5149 | 2.5149 | 1.3990 | 1.3990 | 1.3990 | |
| H3 | 1.2120 | 2.5149 | 2.0404 | 2.0404 | 3.7463 | 3.1025 | 3.1025 | |
| H4 | 1.2120 | 2.5149 | 2.0404 | 2.0404 | 3.1025 | 3.1025 | 3.7463 | |
| H5 | 1.2120 | 2.5149 | 2.0404 | 2.0404 | 3.1025 | 3.7463 | 3.1025 | |
| H6 | 2.8568 | 1.3990 | 3.7463 | 3.1025 | 3.1025 | 2.1609 | 2.1609 | |
| H7 | 2.8568 | 1.3990 | 3.1025 | 3.1025 | 3.7463 | 2.1609 | 2.1610 | |
| H8 | 2.8568 | 1.3990 | 3.1025 | 3.7463 | 3.1025 | 2.1609 | 2.1610 |
| squib | reference | DOI |
|---|---|---|
| 1973Dur/Li:2491 | JR Durig, YS Li, LA Carreira, JD Odom "Microwave Spectrum, Structure, Dipole Moment, and Barrier to Internal Rotation of Phophine-Borane" J. Am. Chem. Soc. 95, 1973, 2491 | 10.1021/ja00789a013 |
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