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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 | 116.1 | -0.0 |
CH3OH | Methyl alcohol | 109.0 | 107.8 | 1.2 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 107.2 | 0.8 |
C2H4 | Ethylene | 117.6 | 116.7 | 0.9 |
CH3NH2 | methyl amine | 108.4 | 107.5 | 0.9 |
CH3SH | Methanethiol | 110.3 | 108.3 | 2.0 |
CH2BrCl | Methane, bromochloro- | 109.5 | 111.8 | -2.3 |
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 |
CH3CH2SH | ethanethiol | 106.6 | 106.7 | -0.2 |
CH3CH2SH | ethanethiol | 108.9 | 111.8 | -2.9 |
CH3CH2SH | ethanethiol | 108.9 | 106.7 | 2.2 |
CH3CH2SH | ethanethiol | 106.6 | 106.7 | -0.2 |
CH3CH2SH | ethanethiol | 108.1 | 107.7 | 0.4 |
CH3CH2SH | ethanethiol | 109.3 | 107.7 | 1.6 |
CH3CH2SH | ethanethiol | 106.9 | 107.5 | -0.6 |
C3H6 | Cyclopropane | 114.5 | 114.2 | 0.3 |
CH2CHCH2CH3 | 1-Butene | 105.7 | 106.4 | -0.7 |
C5H8O | Cyclopentanone | 110.0 | 106.6 | 3.4 |
C4H8O2 | Ethyl acetate | 108.1 | 106.5 | 1.6 |
CH2BrF | Methane, bromofluoro- | 112.0 | 112.7 | -0.7 |
CH2FCH2CH3 | 1-Fluoropropane | 109.0 | 108.2 | 0.8 |
CH2FCH2CH3 | 1-Fluoropropane | 107.3 | 106.8 | 0.5 |
CH2FCH2CH3 | 1-Fluoropropane | 107.7 | 107.5 | 0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 108.5 | 107.4 | 1.1 |
CH3OC2H5 | Ethane, methoxy- | 108.6 | 107.8 | 0.7 |
CH3OC2H5 | Ethane, methoxy- | 107.4 | 106.5 | 0.9 |
CH3OC2H5 | Ethane, methoxy- | 108.6 | 108.2 | 0.5 |
CH3F | Methyl fluoride | 110.2 | 109.7 | 0.5 |
CH3SeCH3 | dimethylselenide | 110.3 | 110.3 | -0.0 |
H2CS | Thioformaldehyde | 116.5 | 116.0 | 0.5 |
CH3NO | nitrosomethane | 109.3 | 105.8 | 3.5 |
SiH2(CH3)2 | dimethylsilane | 107.8 | 108.0 | -0.2 |
SiH2(CH3)2 | dimethylsilane | 108.1 | 108.0 | 0.1 |
GeH3CH3 | methyl germane | 108.4 | 108.7 | -0.3 |
CH3CH2O | Ethoxy radical | 108.1 | 111.4 | -3.3 |
CH3CH2O | Ethoxy radical | 106.5 | 95.9 | 10.6 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2 | Methylene | 135.5 | 136.9 | -1.4 |
CH2 | Methylene | 102.4 | 136.9 | -34.6 |
CH2Cl | chloromethyl radical | 122.6 | 124.3 | -1.7 |
C5H6 | Propellane | 116.0 | 115.9 | 0.1 |
CH2PH | Phosphaethene | 117.2 | 115.9 | 1.3 |
LSDA/aug-cc-pVTZ 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 | -34.6 |
Most positive difference | CH3CH2O | Ethoxy radical | 10.6 |