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 |
---|---|---|---|---|
C4F6 | perfluorobutadiene | 121.0 | 118.3 | 2.7 |
CH2FCH2CH3 | 1-Fluoropropane | 110.0 | 110.8 | -0.8 |
CH3CHFCH3 | 2-Fluoropropane | 108.1 | 108.1 | 0.0 |
C3F6 | hexafluoropropene | 110.3 | 111.6 | -1.3 |
C3F6 | hexafluoropropene | 120.0 | 126.7 | -6.7 |
C3F6 | hexafluoropropene | 123.9 | 122.1 | 1.8 |
C2H2ClF | 1-chloro-1-fluoroethylene | 121.8 | 122.9 | -1.1 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 110.1 | 108.5 | 1.6 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 108.5 | 108.6 | -0.1 |
CF2CCl2 | difluorodichloroethylene | 124.0 | 123.9 | 0.1 |
LSDA/aug-cc-pVTZ for aCCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3F6 | hexafluoropropene | -6.7 |
Most positive difference | C4F6 | perfluorobutadiene | 2.7 |