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 |
---|---|---|---|---|
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH2CHCH3 | Propene | 124.8 | 124.4 | 0.4 |
CH3CHCHCH3 | 2-Butene, (Z)- | 125.4 | 127.3 | -1.9 |
CH3CHCHCH3 | 2-Butene, (E)- | 123.8 | 124.5 | -0.7 |
C3H5 | Allyl radical | 124.6 | 124.6 | -0.0 |
MP4/3-21G* for aCCC
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-2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.400000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHCHCH3 | 2-Butene, (Z)- | -1.9 |
Most positive difference | CH2CHCH3 | Propene | 0.4 |