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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 |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 110.9 | 0.3 |
C2H4 | Ethylene | 117.6 | 117.3 | 0.3 |
CH2CHF | Ethene, fluoro- | 120.1 | 120.1 | 0.0 |
C2H4F2 | 1,2-difluoroethane | 110.0 | 109.9 | 0.1 |
CH2Cl | chloromethyl radical | 122.6 | 124.4 | -1.8 |
ROMP2/daug-cc-pVTZ for aHCH
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-1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.600000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl | chloromethyl radical | -1.8 |
Most positive difference | CH3Br | methyl bromide | 0.3 |