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 > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
BH3CO | Borane carbonyl | 114.5 | 113.9 | 0.6 |
BH2NH2 | Boranamine | 122.2 | 122.0 | 0.2 |
B4H10 | Tetraborane(10) | 122.7 | 120.9 | 1.8 |
B4H10 | Tetraborane(10) | 143.7 | 136.3 | 7.4 |
B4H10 | Tetraborane(10) | 108.7 | 110.4 | -1.7 |
B4H10 | Tetraborane(10) | 97.0 | 94.7 | 2.3 |
BH3PH3 | borane phosphine | 114.6 | 114.5 | 0.1 |
B2H6 | Diborane | 121.0 | 122.8 | -1.8 |
B2H6 | Diborane | 96.2 | 94.8 | 1.4 |
B2H6 | Diborane | 109.2 | 108.9 | 0.3 |
B2PLYP=FULL/STO-3G for aHBH
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -1.8 |
Most positive difference | B4H10 | Tetraborane(10) | 7.4 |