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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 |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 111.0 | 0.2 |
CH3Cl | Methyl chloride | 110.8 | 110.4 | 0.3 |
CH3I | methyl iodide | 111.4 | 111.2 | 0.2 |
CH2Br2 | dibromomethane | 110.9 | 112.1 | -1.2 |
CH2BrCl | Methane, bromochloro- | 109.5 | 111.8 | -2.3 |
C3H8 | Propane | 106.1 | 106.5 | -0.4 |
C3H8 | Propane | 107.3 | 108.0 | -0.7 |
C3H8 | Propane | 108.1 | 107.7 | 0.4 |
CH3CCH | propyne | 108.3 | 108.3 | -0.0 |
C2H5I | Ethyl iodide | 109.9 | 109.3 | 0.5 |
C2H5I | Ethyl iodide | 109.3 | 108.5 | 0.9 |
C2H5I | Ethyl iodide | 107.9 | 108.3 | -0.3 |
CH3CN | Acetonitrile | 109.5 | 109.1 | 0.4 |
CH3CHO | Acetaldehyde | 108.3 | 110.2 | -1.9 |
CH3CH2SH | ethanethiol | 106.6 | 97.0 | 9.6 |
CH3CH2SH | ethanethiol | 108.9 | 108.9 | 0.0 |
CH3CH2SH | ethanethiol | 108.9 | 108.3 | 0.6 |
CH3CH2SH | ethanethiol | 106.6 | 108.3 | -1.8 |
CH3CH2SH | ethanethiol | 108.1 | 108.2 | -0.1 |
CH3CH2SH | ethanethiol | 109.3 | 108.2 | 1.1 |
CH2Cl2 | Methylene chloride | 112.1 | 111.6 | 0.5 |
CH2I2 | Diiodomethane | 111.6 | 111.7 | -0.1 |
C2H4O | Ethylene oxide | 116.8 | 116.2 | 0.6 |
CH2CHCH2CH3 | 1-Butene | 105.7 | 107.0 | -1.3 |
CH3CH2CHO | Propanal | 108.7 | 108.6 | 0.1 |
CH3CH2CHO | Propanal | 107.0 | 107.5 | -0.5 |
CH3CH2CHO | Propanal | 105.0 | 105.3 | -0.3 |
CH2FI | fluoroiodomethane | 113.0 | 112.7 | 0.3 |
C2H4S | Thiirane | 115.8 | 115.6 | 0.2 |
CH2CO | Ketene | 122.6 | 121.7 | 0.8 |
CH2CHCH2F | Allyl Fluoride | 120.0 | 118.2 | 1.8 |
CH2CHCH2F | Allyl Fluoride | 119.3 | 120.6 | -1.3 |
H2CS | Thioformaldehyde | 116.5 | 116.1 | 0.4 |
CH2ClCCCl | 1,3-dichloropropyne | 99.0 | 109.3 | -10.3 |
C3H4 | cyclopropene | 114.6 | 114.4 | 0.1 |
CH2Cl | chloromethyl radical | 122.6 | 124.0 | -1.4 |
CH2CS | Thioketene | 120.3 | 119.6 | 0.7 |
MP4/Def2TZVPP for aHCH
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30 | ![]() |
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25 | ![]() |
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20 | ![]() |
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10 | ![]() |
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5 | ![]() |
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0 | ![]() |
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-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCCCl | 1,3-dichloropropyne | -10.3 |
Most positive difference | CH3CH2SH | ethanethiol | 9.6 |