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 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.8 | -0.6 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H6 | Cyclopropane | 117.9 | 118.0 | -0.1 |
CH2CHCHO | Acrolein | 114.7 | 114.5 | 0.2 |
CH2CHCHO | Acrolein | 115.5 | 114.5 | 1.0 |
CH2CHCHO | Acrolein | 122.4 | 122.8 | -0.4 |
CH2CHCHO | Acrolein | 121.0 | 122.8 | -1.8 |
CH2CHCHO | Acrolein | 122.2 | 122.3 | -0.1 |
CH2CHCHO | Acrolein | 118.5 | 122.3 | -3.8 |
CH2CHCHO | Acrolein | 119.8 | 121.1 | -1.3 |
CH2CHCHO | Acrolein | 121.6 | 121.1 | 0.5 |
CH2CHCHO | Acrolein | 117.3 | 116.5 | 0.8 |
CH2CHCHO | Acrolein | 117.6 | 116.5 | 1.1 |
C2H5F | fluoroethane | 112.9 | 111.2 | 1.7 |
C2H5F | fluoroethane | 109.7 | 110.2 | -0.5 |
C2H5F | fluoroethane | 110.4 | 110.4 | -0.0 |
C3H5 | Allyl radical | 120.9 | 121.6 | -0.7 |
C3H5 | Allyl radical | 117.7 | 117.7 | 0.0 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
CISD/6-31G(2df,p) for aHCC
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-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCHO | Acrolein | -3.8 |
Most positive difference | C2H5F | fluoroethane | 1.7 |