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 | 109.4 | -0.9 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 108.2 | -0.8 |
CHF2Cl | difluorochloromethane | 107.0 | 110.0 | -3.0 |
CHF3 | Methane, trifluoro- | 108.6 | 108.8 | -0.2 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.9 | -0.1 |
CF2Cl2 | difluorodichloromethane | 106.2 | 110.7 | -4.5 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 110.5 | -1.9 |
CF3COOH | trifluoroacetic acid | 109.4 | 108.9 | 0.5 |
C3F8 | perfluoropropane | 107.0 | 109.3 | -2.3 |
C3F8 | perfluoropropane | 109.3 | 109.0 | 0.3 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 113.3 | -1.2 |
CF2O | Carbonic difluoride | 108.0 | 108.5 | -0.5 |
CBrClF2 | Methane, bromochlorodifluoro- | 106.8 | 109.3 | -2.5 |
C2HF3 | Trifluoroethylene | 112.0 | 112.4 | -0.4 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 109.1 | -1.7 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.6 | -1.2 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.5 | -1.0 |
CF2 | Difluoromethylene | 104.9 | 102.0 | 2.9 |
CF3 | Trifluoromethyl radical | 110.8 | 111.1 | -0.3 |
mPW1PW91/STO-3G for aFCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2Cl2 | difluorodichloromethane | -4.5 |
Most positive difference | CF2 | Difluoromethylene | 2.9 |