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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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C2H4O | Ethylene oxide | 119.1 | 119.4 | -0.3 |
CH2CCH2 | allene | 120.9 | 121.0 | -0.1 |
C2H3 | vinyl | 137.3 | 135.9 | 1.4 |
C2H3 | vinyl | 121.5 | 121.3 | 0.2 |
CCSD(T)=FULL/cc-pCVDZ for aHCC
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-0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4O | Ethylene oxide | -0.3 |
Most positive difference | C2H3 | vinyl | 1.4 |