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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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
CH3CCH | propyne | 110.6 | 110.6 | 0.1 |
CH2CHF | Ethene, fluoro- | 120.9 | 119.0 | 1.9 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.4 | -2.4 |
CH2CHF | Ethene, fluoro- | 129.2 | 125.8 | 3.4 |
CH3CN | Acetonitrile | 109.4 | 109.8 | -0.3 |
CH3CHO | Acetaldehyde | 117.5 | 115.5 | 2.0 |
CH3CH2SH | ethanethiol | 110.2 | 104.4 | 5.8 |
CH3CH2SH | ethanethiol | 109.7 | 110.4 | -0.7 |
CH3CH2SH | ethanethiol | 110.6 | 110.9 | -0.3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 111.0 | 109.2 | 1.8 |
C2H2O2 | Ethanedial | 112.2 | 115.2 | -3.0 |
CH3CH2CHO | Propanal | 110.3 | 110.8 | -0.5 |
CH3CH2CHO | Propanal | 111.9 | 106.9 | 5.0 |
CH3CH2CHO | Propanal | 115.1 | 115.1 | -0.0 |
CH3CH2CHO | Propanal | 111.7 | 110.5 | 1.2 |
CH3CH2CHO | Propanal | 106.8 | 111.7 | -4.9 |
C2H2N2O | Furazan | 130.2 | 130.6 | -0.4 |
CH2CCH2 | allene | 120.9 | 120.9 | 0.0 |
CH2CO | Ketene | 118.7 | 119.0 | -0.3 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.9 | 0.5 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.6 | -1.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.7 | 2.6 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 150.0 | -0.1 |
C3H4 | cyclopropene | 145.6 | 145.4 | 0.2 |
C3H4 | cyclopropene | 119.2 | 119.5 | -0.3 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.0 | 4.4 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.4 | -0.2 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.6 | 0.6 |
CISD/daug-cc-pVTZ for aHCC
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0 | ![]() |
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2CHO | Propanal | -4.9 |
Most positive difference | CH3CH2SH | ethanethiol | 5.8 |