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 | 121.5 | -0.3 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
CH3CCH | propyne | 110.6 | 110.6 | 0.1 |
CH2CHF | Ethene, fluoro- | 120.9 | 118.9 | 2.0 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.4 | -2.4 |
CH2CHF | Ethene, fluoro- | 129.2 | 126.0 | 3.2 |
C2H4O | Ethylene oxide | 119.1 | 119.4 | -0.3 |
C2H2O2 | Ethanedial | 112.2 | 115.2 | -3.0 |
CH2CCH2 | allene | 120.9 | 120.9 | -0.0 |
CH2CO | Ketene | 118.7 | 119.1 | -0.4 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.5 | 0.9 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.6 | -2.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.5 | 1.8 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H3 | vinyl | 137.3 | 137.5 | -0.2 |
C2H3 | vinyl | 121.5 | 121.4 | 0.1 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 150.1 | -0.2 |
C3H4 | cyclopropene | 145.6 | 145.4 | 0.2 |
C3H4 | cyclopropene | 119.2 | 119.3 | -0.1 |
CCSD(T)=FULL/aug-cc-pVQZ for aHCC
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -3.0 |
Most positive difference | CH2CHF | Ethene, fluoro- | 3.2 |