Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.1 | -0.2 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
CH2CHF | Ethene, fluoro- | 120.9 | 118.8 | 2.1 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.5 | -2.5 |
CH2CHF | Ethene, fluoro- | 129.2 | 125.7 | 3.5 |
CH3CHO | Acetaldehyde | 117.5 | 115.4 | 2.1 |
CH3CH2SH | ethanethiol | 110.2 | 110.4 | -0.2 |
CH3CH2SH | ethanethiol | 109.7 | 110.9 | -1.2 |
CH3CH2SH | ethanethiol | 110.6 | 110.1 | 0.5 |
C2H4O | Ethylene oxide | 119.1 | 119.4 | -0.3 |
C2H2O2 | Ethanedial | 112.2 | 115.1 | -2.9 |
CH2CCH2 | allene | 120.9 | 121.0 | -0.1 |
CH2CO | Ketene | 118.7 | 119.1 | -0.3 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.8 | 0.6 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.8 | -1.4 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.6 | 2.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.1 | 4.3 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.1 | 0.1 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.8 | 0.3 |
C3H4 | cyclopropene | 119.2 | 119.3 | -0.1 |
C3H4 | cyclopropene | 145.6 | 145.4 | 0.2 |
C3H4 | cyclopropene | 149.9 | 150.0 | -0.1 |
CH3CN | Acetonitrile | 109.4 | 109.9 | -0.4 |
CH3CCH | propyne | 110.6 | 110.8 | -0.2 |
CCSD=FULL/daug-cc-pVTZ for aHCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -2.9 |
Most positive difference | CH3CHS | Thioacetaldehyde | 4.3 |