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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 |
---|---|---|---|---|
CH3CCl3 | Ethane, 1,1,1-trichloro- | 109.5 | 109.6 | -0.1 |
CH3Cl | Methyl chloride | 110.8 | 110.6 | 0.2 |
CH3SH | Methanethiol | 110.3 | 108.9 | 1.4 |
CH3CH2SH | ethanethiol | 106.6 | 98.2 | 8.4 |
CH3CH2SH | ethanethiol | 108.9 | 108.5 | 0.4 |
CH3CH2SH | ethanethiol | 108.9 | 108.2 | 0.7 |
CH3CH2SH | ethanethiol | 106.6 | 108.2 | -1.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.2 | -0.1 |
CH3CH2SH | ethanethiol | 109.3 | 108.2 | 1.1 |
CH2Cl2 | Methylene chloride | 112.1 | 111.5 | 0.6 |
CH2F2 | Methane, difluoro- | 112.8 | 112.6 | 0.2 |
CH3SCH3 | Dimethyl sulfide | 109.6 | 108.8 | 0.8 |
CH2CCl2 | Ethene, 1,1-dichloro- | 120.0 | 119.1 | 0.9 |
CH3COCl | Acetyl Chloride | 108.6 | 110.6 | -2.0 |
Si(CH3)4 | tetramethylsilane | 109.8 | 107.6 | 2.2 |
C2H4S | Thiirane | 115.8 | 114.9 | 0.9 |
CH2FCl | fluorochloromethane | 110.4 | 112.2 | -1.8 |
H2CS | Thioformaldehyde | 116.5 | 115.8 | 0.8 |
CH3SiH3 | methyl silane | 108.0 | 108.0 | -0.0 |
SiH2(CH3)2 | dimethylsilane | 107.8 | 107.9 | -0.1 |
SiH2(CH3)2 | dimethylsilane | 108.1 | 107.9 | 0.2 |
H2CSe | Selenoformaldehyde | 117.9 | 116.2 | 1.7 |
CH2Cl | chloromethyl radical | 122.6 | 122.9 | -0.3 |
CH2CS | Thioketene | 120.3 | 119.8 | 0.5 |
CH2PH | Phosphaethene | 117.2 | 115.7 | 1.5 |
HF/cc-pV(T+d)Z for aHCH
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3COCl | Acetyl Chloride | -2.0 |
Most positive difference | CH3CH2SH | ethanethiol | 8.4 |