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 | 110.0 | -2.3 |
CH2Br2 | dibromomethane | 108.3 | 108.2 | 0.1 |
C2H5Br | Ethyl bromide | 105.4 | 108.1 | -2.7 |
CH2BrCl | Methane, bromochloro- | 109.3 | 110.0 | -0.7 |
CH2BrF | Methane, bromofluoro- | 108.5 | 107.5 | 1.0 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.9 | -0.4 |
B2PLYP=FULL/STO-3G for aHCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5Br | Ethyl bromide | -2.7 |
Most positive difference | CH2BrF | Methane, bromofluoro- | 1.0 |