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 | 111.3 | -1.3 |
CH2F2 | Methane, difluoro- | 108.9 | 108.5 | 0.3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 107.0 | 1.5 |
CHF3 | Methane, trifluoro- | 110.3 | 110.4 | -0.1 |
CH3F | Methyl fluoride | 108.7 | 108.5 | 0.2 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.9 | -1.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.7 | -1.5 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 107.6 | 2.0 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 107.6 | 0.2 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 111.8 | -4.5 |
CH2CHCH2F | Allyl Fluoride | 107.1 | 107.2 | -0.1 |
CH2CHCH2F | Allyl Fluoride | 114.7 | 105.9 | 8.8 |
BLYP/6-311+G(3df,2p) for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -4.5 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 8.8 |