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 | 108.3 | -0.6 |
CH2Br2 | dibromomethane | 108.3 | 107.9 | 0.4 |
C2H5Br | Ethyl bromide | 105.4 | 105.8 | -0.4 |
CH2BrCl | Methane, bromochloro- | 109.3 | 107.8 | 1.5 |
CH2BrF | Methane, bromofluoro- | 108.5 | 106.8 | 1.7 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.0 | 0.5 |
B97D3/6-31G(2df,p) for aHCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Br | methyl bromide | -0.6 |
Most positive difference | CH2BrF | Methane, bromofluoro- | 1.7 |