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 | 114.2 | -4.2 |
CH2F2 | Methane, difluoro- | 108.9 | 109.8 | -0.9 |
CH3CHF2 | Ethane, 1,1-difluoro- | 108.5 | 109.1 | -0.6 |
CHF3 | Methane, trifluoro- | 110.3 | 110.2 | 0.2 |
CH2FI | fluoroiodomethane | 109.7 | 110.4 | -0.8 |
CH3F | Methyl fluoride | 108.7 | 111.0 | -2.3 |
CHFClBr | fluorochlorobromomethane | 108.8 | 111.0 | -2.2 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 107.9 | 0.3 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 110.3 | -0.7 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 110.3 | -2.5 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 110.1 | -2.7 |
B2PLYP=FULL/STO-3G for aHCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHF | Ethene, fluoro- | -4.2 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 0.3 |