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 |
---|---|---|---|---|
C2H4 | Ethylene | 121.2 | 121.4 | -0.2 |
CH3CCH | propyne | 110.6 | 110.8 | -0.2 |
CH2CHF | Ethene, fluoro- | 120.9 | 118.6 | 2.3 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.6 | -2.6 |
CH2CHF | Ethene, fluoro- | 129.2 | 125.8 | 3.4 |
CH3CN | Acetonitrile | 109.4 | 109.9 | -0.4 |
CH3CHO | Acetaldehyde | 117.5 | 115.4 | 2.1 |
CH3CH2SH | ethanethiol | 110.2 | 110.5 | -0.3 |
CH3CH2SH | ethanethiol | 109.7 | 110.8 | -1.1 |
CH3CH2SH | ethanethiol | 110.6 | 110.2 | 0.4 |
C2H4O | Ethylene oxide | 119.1 | 119.3 | -0.2 |
CH2CHCHO | Acrolein | 114.7 | 114.5 | 0.2 |
CH2CHCHO | Acrolein | 122.4 | 122.6 | -0.2 |
CH2CHCHO | Acrolein | 122.2 | 122.1 | 0.1 |
CH2CHCHO | Acrolein | 119.8 | 120.4 | -0.6 |
CH2CHCHO | Acrolein | 117.3 | 117.4 | -0.1 |
CH2CHCHO | Acrolein | 115.5 | 114.5 | 1.0 |
CH2CHCHO | Acrolein | 121.0 | 122.6 | -1.6 |
CH2CHCHO | Acrolein | 118.5 | 122.1 | -3.6 |
CH2CHCHO | Acrolein | 121.6 | 120.4 | 1.2 |
CH2CHCHO | Acrolein | 117.6 | 117.4 | 0.2 |
C2H4S | Thiirane | 117.9 | 117.9 | 0.1 |
CH2CCH2 | allene | 120.9 | 121.0 | -0.1 |
CH2CO | Ketene | 118.7 | 119.1 | -0.4 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.3 | 1.1 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.6 | -2.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.6 | 1.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 150.0 | -0.1 |
C3H4 | cyclopropene | 145.6 | 145.5 | 0.1 |
C3H4 | cyclopropene | 119.2 | 119.3 | -0.0 |
QCISD(T)=FULL/daug-cc-pVTZ for aHCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCHO | Acrolein | -3.6 |
Most positive difference | CH2CHF | Ethene, fluoro- | 3.4 |