Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3Br | methyl bromide | 107.7 | 107.8 | -0.1 |
CH2Br2 | dibromomethane | 108.3 | 107.8 | 0.5 |
C2H5Br | Ethyl bromide | 105.4 | 105.2 | 0.2 |
CH2BrCl | Methane, bromochloro- | 109.3 | 106.9 | 2.4 |
CH2BrF | Methane, bromofluoro- | 108.5 | 107.5 | 1.0 |
CHFClBr | fluorochlorobromomethane | 108.5 | 107.8 | 0.7 |
B2PLYP=FULLultrafine/6-31+G** for aHCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Br | methyl bromide | -0.1 |
Most positive difference | CH2BrCl | Methane, bromochloro- | 2.4 |