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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 |
---|---|---|---|---|
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H6 | Cyclopropane | 117.9 | 117.9 | 0.0 |
C4H8 | cyclobutane | 119.9 | 118.4 | 1.5 |
C4H8 | cyclobutane | 130.7 | 110.8 | 19.9 |
C3H5 | Allyl radical | 120.9 | 121.4 | -0.5 |
C3H5 | Allyl radical | 117.7 | 117.9 | -0.2 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H3 | vinyl | 137.3 | 135.8 | 1.5 |
C2H3 | vinyl | 121.5 | 121.3 | 0.2 |
QCISD(TQ)/cc-pVDZ for aHCC
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-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.5 |
Most positive difference | C4H8 | cyclobutane | 19.9 |