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 | 107.5 | 0.5 |
CH3Cl | Methyl chloride | 108.2 | 108.5 | -0.3 |
CH2Cl2 | Methylene chloride | 108.1 | 107.9 | 0.2 |
CHF2Cl | difluorochloromethane | 110.7 | 103.8 | 6.9 |
CH2FCl | fluorochloromethane | 109.4 | 104.6 | 4.8 |
CH2ClI | chloroiodomethane | 108.7 | 106.3 | 2.4 |
CHFClBr | fluorochlorobromomethane | 108.5 | 103.6 | 4.9 |
HCCl | Chloromethylene | 101.4 | 96.2 | 5.2 |
PBEPBE/STO-3G for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | -0.3 |
Most positive difference | CHF2Cl | difluorochloromethane | 6.9 |