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 | 114.5 | 0.0 |
BH2NH2 | Boranamine | 122.2 | 122.3 | -0.1 |
BH3PH3 | borane phosphine | 114.6 | 114.7 | -0.1 |
B2H6 | Diborane | 121.0 | 122.0 | -1.0 |
B2H6 | Diborane | 96.2 | 96.2 | 0.0 |
B2H6 | Diborane | 109.2 | 108.9 | 0.3 |
CCSD(T)=FULL/aug-cc-pVQZ for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -1.0 |
Most positive difference | B2H6 | Diborane | 0.3 |