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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 |
---|---|---|---|---|
CH3I | methyl iodide | 111.4 | 111.0 | 0.4 |
CH2BrCl | Methane, bromochloro- | 109.5 | 111.5 | -2.0 |
C3H8 | Propane | 106.1 | 105.7 | 0.4 |
C3H8 | Propane | 107.3 | 107.7 | -0.4 |
C3H8 | Propane | 108.1 | 107.1 | 1.0 |
CH3CN | Acetonitrile | 109.5 | 108.4 | 1.1 |
CH2CHCH2CH3 | 1-Butene | 105.7 | 106.4 | -0.7 |
LSDA/Def2TZVPP for aHCH
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-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2BrCl | Methane, bromochloro- | -2.0 |
Most positive difference | CH3CN | Acetonitrile | 1.1 |