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 | 114.1 | 0.4 |
BH2NH2 | Boranamine | 122.2 | 122.0 | 0.2 |
BH3PH3 | borane phosphine | 114.6 | 114.7 | -0.1 |
B2H6 | Diborane | 121.0 | 121.9 | -0.9 |
B2H6 | Diborane | 96.2 | 95.6 | 0.6 |
B2H6 | Diborane | 109.2 | 109.0 | 0.2 |
B2PLYP=FULLultrafine/6-31G** for aHBH
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0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -0.9 |
Most positive difference | B2H6 | Diborane | 0.6 |