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 |
---|---|---|---|---|
CH2F2 | Methane, difluoro- | 108.5 | 108.3 | 0.2 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 106.6 | 0.8 |
CH2CF2 | Ethene, 1,1-difluoro- | 110.6 | 109.4 | 1.2 |
CHF2Cl | difluorochloromethane | 107.0 | 108.1 | -1.1 |
CHF3 | Methane, trifluoro- | 108.6 | 108.4 | 0.2 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.6 | 0.2 |
CF2Cl2 | difluorodichloromethane | 106.2 | 107.8 | -1.6 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 108.7 | -0.1 |
C3F8 | perfluoropropane | 107.0 | 109.0 | -2.0 |
C3F8 | perfluoropropane | 109.3 | 108.7 | 0.6 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 111.5 | 0.6 |
CF2O | Carbonic difluoride | 108.0 | 107.6 | 0.4 |
CBrClF2 | Methane, bromochlorodifluoro- | 106.8 | 107.9 | -1.1 |
C2HF3 | Trifluoroethylene | 112.0 | 111.7 | 0.3 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 108.0 | -0.6 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.2 | -0.8 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.1 | -0.6 |
CF2 | Difluoromethylene | 104.9 | 104.2 | 0.6 |
CF3 | Trifluoromethyl radical | 110.8 | 111.3 | -0.6 |
B3LYP/aug-cc-pVDZ for aFCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3F8 | perfluoropropane | -2.0 |
Most positive difference | CH2CF2 | Ethene, 1,1-difluoro- | 1.2 |