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 | 109.5 | -1.0 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 108.4 | -1.0 |
CHF3 | Methane, trifluoro- | 108.6 | 108.9 | -0.3 |
CF3Br | Bromotrifluoromethane | 108.8 | 109.0 | -0.2 |
CF2Cl2 | difluorodichloromethane | 106.2 | 111.0 | -4.7 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 110.7 | -2.1 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 113.3 | -1.2 |
CF2O | Carbonic difluoride | 108.0 | 108.2 | -0.2 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.3 | -0.8 |
CF2 | Difluoromethylene | 104.9 | 101.8 | 3.1 |
TPSSh/STO-3G for aFCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | -4.7 |
Most positive difference | CF2 | Difluoromethylene | 3.1 |