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 |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 107.9 | 0.0 |
CH3Cl | Methyl chloride | 108.2 | 108.5 | -0.3 |
CH2Cl2 | Methylene chloride | 108.1 | 108.2 | -0.1 |
CH2ClI | chloroiodomethane | 108.7 | 108.8 | -0.1 |
CHFClBr | fluorochlorobromomethane | 108.5 | 107.9 | 0.6 |
HCCl | Chloromethylene | 101.4 | 101.6 | -0.2 |
PBE1PBE/3-21G* for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | -0.3 |
Most positive difference | CHFClBr | fluorochlorobromomethane | 0.6 |