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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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 115.2 | 0.9 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 107.7 | 0.3 |
C2H4 | Ethylene | 117.6 | 117.0 | 0.6 |
CH3Cl | Methyl chloride | 110.8 | 110.2 | 0.5 |
CH3SH | Methanethiol | 110.3 | 108.6 | 1.7 |
C2H4O | Ethylene oxide | 116.8 | 115.6 | 1.1 |
CH2NN | diazomethane | 126.0 | 125.3 | 0.7 |
CH2CCH2 | allene | 118.2 | 118.1 | 0.1 |
H2CS | Thioformaldehyde | 116.5 | 116.1 | 0.4 |
CH2 | Methylene | 135.5 | 132.3 | 3.2 |
CH2 | Methylene | 102.4 | 132.3 | -29.9 |
CCSD(T)/cc-pCVDZ for aHCH
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-30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2 | Methylene | -29.9 |
Most positive difference | CH2 | Methylene | 3.2 |