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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 | 108.0 | 107.4 | 0.6 |
C2H4 | Ethylene | 117.6 | 116.6 | 1.0 |
CH3Cl | Methyl chloride | 110.8 | 110.6 | 0.2 |
CH3SH | Methanethiol | 110.3 | 108.8 | 1.5 |
C2H4O | Ethylene oxide | 116.8 | 115.4 | 1.4 |
CH2CCH2 | allene | 118.2 | 117.5 | 0.7 |
H2CS | Thioformaldehyde | 116.5 | 115.5 | 1.0 |
CH2 | Methylene | 135.5 | 134.4 | 1.1 |
CH2 | Methylene | 102.4 | 134.4 | -32.0 |
B3LYP/cc-pCVDZ for aHCH
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-35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2 | Methylene | -32.0 |
Most positive difference | CH3SH | Methanethiol | 1.5 |