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 |
---|---|---|---|---|
CH2BrCl | Methane, bromochloro- | 113.3 | 112.5 | 0.8 |
CBrCl3 | Methane, bromotrichloro- | 109.2 | 110.9 | -1.7 |
CBrClF2 | Methane, bromochlorodifluoro- | 112.3 | 110.7 | 1.6 |
CHFClBr | fluorochlorobromomethane | 112.1 | 110.9 | 1.2 |
MP4/3-21G for aClCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CBrCl3 | Methane, bromotrichloro- | -1.7 |
Most positive difference | CBrClF2 | Methane, bromochlorodifluoro- | 1.6 |