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 | 121.3 | 0.9 |
B4H10 | Tetraborane(10) | 122.7 | 120.7 | 2.0 |
B4H10 | Tetraborane(10) | 143.7 | 137.1 | 6.6 |
B4H10 | Tetraborane(10) | 108.7 | 111.4 | -2.7 |
B4H10 | Tetraborane(10) | 97.0 | 93.7 | 3.3 |
BH3PH3 | borane phosphine | 114.6 | 114.4 | 0.2 |
B2H6 | Diborane | 121.0 | 122.1 | -1.1 |
B2H6 | Diborane | 96.2 | 95.2 | 1.0 |
B2H6 | Diborane | 109.2 | 109.0 | 0.2 |
CISD/3-21G* for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B4H10 | Tetraborane(10) | -2.7 |
Most positive difference | B4H10 | Tetraborane(10) | 6.6 |