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 |
---|---|---|---|---|
CH3Br | methyl bromide | 107.7 | 107.9 | -0.2 |
CH2Br2 | dibromomethane | 108.3 | 108.0 | 0.3 |
C2H5Br | Ethyl bromide | 105.4 | 105.6 | -0.2 |
CH2BrCl | Methane, bromochloro- | 109.3 | 106.9 | 2.4 |
CHBr3 | bromoform | 107.2 | 108.3 | -1.1 |
CH2BrF | Methane, bromofluoro- | 108.5 | 107.9 | 0.6 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.0 | 0.5 |
MP2=FULL/6-31+G** for aHCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHBr3 | bromoform | -1.1 |
Most positive difference | CH2BrCl | Methane, bromochloro- | 2.4 |