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 |
---|---|---|---|---|
CF3Br | Bromotrifluoromethane | 110.1 | 110.1 | 0.1 |
CBrClF2 | Methane, bromochlorodifluoro- | 108.6 | 109.1 | -0.5 |
CH2BrF | Methane, bromofluoro- | 111.0 | 110.8 | 0.2 |
CHFClBr | fluorochlorobromomethane | 109.0 | 109.4 | -0.4 |
B3PW91/cc-pVTZ for aFCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -0.1 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CBrClF2 | Methane, bromochlorodifluoro- | -0.5 |
Most positive difference | CH2BrF | Methane, bromofluoro- | 0.2 |