Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2F2 | Methane, difluoro- | 108.5 | 108.5 | -0.0 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 106.9 | 0.5 |
CHF3 | Methane, trifluoro- | 108.6 | 108.5 | 0.1 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.5 | 0.3 |
CF2Cl2 | difluorodichloromethane | 106.2 | 107.7 | -1.5 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 108.5 | 0.1 |
CF3COOH | trifluoroacetic acid | 109.4 | 108.6 | 0.8 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 111.5 | 0.6 |
CF2O | Carbonic difluoride | 108.0 | 108.0 | 0.0 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 108.3 | -0.9 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.1 | -0.7 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.8 | -1.3 |
CF2 | Difluoromethylene | 104.9 | 104.8 | 0.0 |
CCSD=FULL/TZVP for aFCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2Cl2 | difluorodichloromethane | -1.5 |
Most positive difference | CF3COOH | trifluoroacetic acid | 0.8 |