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 |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 107.6 | 0.4 |
CH3Cl | Methyl chloride | 108.2 | 108.6 | -0.4 |
CH2Cl2 | Methylene chloride | 108.1 | 108.1 | 0.1 |
CHFClBr | fluorochlorobromomethane | 108.5 | 109.4 | -0.9 |
B2PLYP=FULLultrafine/6-31+G** for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | -0.9 |
Most positive difference | CHCl3 | Chloroform | 0.4 |