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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 113.8 | 110.0 | 3.8 |
C2H6 | Ethane | 110.9 | 111.2 | -0.2 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
CH3CCH | propyne | 110.6 | 110.5 | 0.1 |
CH3CN | Acetonitrile | 109.4 | 109.8 | -0.4 |
CH3CHO | Acetaldehyde | 117.5 | 115.4 | 2.1 |
CH3CH2SH | ethanethiol | 110.2 | 110.6 | -0.4 |
CH3CH2SH | ethanethiol | 109.7 | 110.9 | -1.2 |
CH3CH2SH | ethanethiol | 110.6 | 110.2 | 0.4 |
C2H4O | Ethylene oxide | 119.1 | 119.4 | -0.3 |
CH3CH2CHO | Propanal | 110.3 | 110.6 | -0.3 |
CH3CH2CHO | Propanal | 111.9 | 106.8 | 5.1 |
CH3CH2CHO | Propanal | 115.1 | 115.2 | -0.1 |
CH3CH2CHO | Propanal | 111.7 | 110.6 | 1.1 |
CH3CH2CHO | Propanal | 106.8 | 111.8 | -5.0 |
C4H4Se | selenophene | 122.9 | 123.2 | -0.3 |
C2H4S | Thiirane | 117.9 | 118.1 | -0.1 |
CH2CO | Ketene | 118.7 | 119.1 | -0.4 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 111.4 | 0.0 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.3 | -1.9 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.1 | 3.2 |
C3H4 | cyclopropene | 149.9 | 149.8 | 0.1 |
C3H4 | cyclopropene | 145.6 | 145.8 | -0.2 |
C3H4 | cyclopropene | 119.2 | 119.3 | -0.1 |
MP4=FULL/daug-cc-pVDZ for aHCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2CHO | Propanal | -5.0 |
Most positive difference | CH3CH2CHO | Propanal | 5.1 |