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 |
---|---|---|---|---|
CF3Br | Bromotrifluoromethane | 108.8 | 109.4 | -0.6 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 106.9 | 108.2 | -1.3 |
CF2 | Difluoromethylene | 104.9 | 102.0 | 2.8 |
CF3 | Trifluoromethyl radical | 110.8 | 110.9 | -0.1 |
LSDA/STO-3G for aFCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CF3 | Ethane, 1,1,1-trifluoro- | -1.3 |
Most positive difference | CF2 | Difluoromethylene | 2.8 |