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 | 112.2 | -2.2 |
CH2F2 | Methane, difluoro- | 108.9 | 108.8 | 0.1 |
CHF3 | Methane, trifluoro- | 110.3 | 110.5 | -0.2 |
CH3F | Methyl fluoride | 108.7 | 108.8 | -0.0 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.6 | -0.4 |
CCSD(T)/aug-cc-pVQZ for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | 0.200000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHF | Ethene, fluoro- | -2.2 |
Most positive difference | CH2F2 | Methane, difluoro- | 0.1 |