Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.2 | -0.1 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 107.7 | 0.3 |
C2H4 | Ethylene | 117.6 | 117.1 | 0.5 |
CH3Cl | Methyl chloride | 110.8 | 110.4 | 0.3 |
CH3SH | Methanethiol | 110.3 | 108.8 | 1.5 |
CH3CH2SH | ethanethiol | 108.9 | 111.4 | -2.5 |
CH3CH2SH | ethanethiol | 108.9 | 107.3 | 1.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.1 | 0.0 |
CH3CH2SH | ethanethiol | 106.6 | 107.3 | -0.8 |
CH3CH2SH | ethanethiol | 106.6 | 107.3 | -0.8 |
CH3CH2SH | ethanethiol | 109.3 | 108.1 | 1.3 |
CH3CH2SH | ethanethiol | 106.9 | 108.0 | -1.1 |
CH2F2 | Methane, difluoro- | 112.8 | 112.9 | -0.1 |
CH2NN | diazomethane | 126.0 | 125.1 | 0.9 |
CH2CCH2 | allene | 118.2 | 118.2 | 0.0 |
H2CS | Thioformaldehyde | 116.5 | 116.1 | 0.4 |
CH3 | Methyl radical | 120.0 | 120.0 | 0.0 |
CH2 | Methylene | 135.5 | 133.5 | 2.0 |
CH2 | Methylene | 102.4 | 133.5 | -31.1 |
CH2Cl | chloromethyl radical | 122.6 | 124.1 | -1.5 |
CCSD(T)/cc-pCVTZ for aHCH
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | -31.1 |
Most positive difference | CH2 | Methylene | 2.0 |