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 |
---|---|---|---|---|
CH2CHF | Ethene, fluoro- | 110.0 | 111.7 | -1.7 |
CH2F2 | Methane, difluoro- | 108.9 | 108.7 | 0.2 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 107.3 | 1.2 |
CHF3 | Methane, trifluoro- | 110.3 | 110.4 | -0.1 |
CH3F | Methyl fluoride | 108.7 | 108.7 | 0.0 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.9 | -1.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.6 | -1.4 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 107.8 | 1.8 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 107.9 | -0.1 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 107.4 | -0.0 |
B3LYP/6-311+G(3df,2p) for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHF | Ethene, fluoro- | -1.7 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 1.8 |