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 | 112.1 | -2.1 |
CH2F2 | Methane, difluoro- | 108.9 | 108.8 | 0.1 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 107.5 | 1.0 |
CHF3 | Methane, trifluoro- | 110.3 | 110.4 | -0.1 |
CH3F | Methyl fluoride | 108.7 | 108.8 | -0.1 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.5 | -0.7 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.3 | -1.1 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 108.2 | 1.4 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 108.2 | -0.4 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 111.3 | -3.9 |
CH2CHCH2F | Allyl Fluoride | 107.1 | 107.9 | -0.8 |
CH2CHCH2F | Allyl Fluoride | 114.7 | 107.0 | 7.7 |
QCISD/TZVP for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -3.9 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 7.7 |