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 | 121.7 | -0.5 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H6 | Cyclopropane | 117.9 | 118.0 | -0.1 |
C3H5 | Allyl radical | 120.9 | 121.4 | -0.5 |
C3H5 | Allyl radical | 117.7 | 117.7 | 0.0 |
mPW1PW91/CEP-121G for aHCC
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.55 | -0.5 | -0.45 | -0.4 | -0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -9.99999999999999E-02 | -4.99999999999999E-02 | 1.11022302462516E-16 | 5.00000000000002E-02 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.5 |
Most positive difference | C3H5 | Allyl radical | 0.0 |