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 |
---|---|---|---|---|
CH4 | Methane | 109.5 | 109.5 | -0.0 |
CH3Br | methyl bromide | 111.2 | 111.0 | 0.1 |
CH3NH2 | methyl amine | 108.4 | 108.2 | 0.2 |
CH3SH | Methanethiol | 110.3 | 109.0 | 1.3 |
CH2Br2 | dibromomethane | 110.9 | 112.0 | -1.1 |
C2H5Br | Ethyl bromide | 108.9 | 108.6 | 0.3 |
C2H5Br | Ethyl bromide | 109.9 | 109.5 | 0.4 |
CH2BrCl | Methane, bromochloro- | 109.5 | 112.0 | -2.5 |
CH3CCH | propyne | 108.3 | 108.3 | -0.0 |
CH2CHF | Ethene, fluoro- | 120.1 | 119.9 | 0.2 |
CH3CN | Acetonitrile | 109.5 | 109.0 | 0.5 |
CH3CHO | Acetaldehyde | 108.3 | 110.2 | -1.9 |
CH3CH2SH | ethanethiol | 108.9 | 109.0 | -0.1 |
CH3CH2SH | ethanethiol | 108.9 | 108.4 | 0.5 |
CH3CH2SH | ethanethiol | 108.1 | 108.2 | -0.1 |
CH3CH2SH | ethanethiol | 106.6 | 96.8 | 9.8 |
CH3CH2SH | ethanethiol | 106.6 | 108.4 | -1.8 |
CH3CH2SH | ethanethiol | 109.3 | 108.2 | 1.1 |
CH2Cl2 | Methylene chloride | 112.1 | 111.7 | 0.4 |
CH2F2 | Methane, difluoro- | 112.8 | 113.5 | -0.7 |
CH3SCH3 | Dimethyl sulfide | 109.6 | 109.1 | 0.5 |
C2H4O | Ethylene oxide | 116.8 | 116.3 | 0.5 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.9 | 109.5 | -1.6 |
CH2CHCHO | Acrolein | 118.0 | 117.4 | 0.6 |
CH2CHCHO | Acrolein | 120.0 | 117.4 | 2.6 |
C5H8 | Bicyclo[1.1.1]pentane | 111.7 | 112.3 | -0.6 |
CH2BrF | Methane, bromofluoro- | 112.0 | 112.9 | -0.9 |
C2H4S | Thiirane | 115.8 | 115.7 | 0.1 |
CH2CCH2 | allene | 118.2 | 118.2 | -0.0 |
CH2CO | Ketene | 122.6 | 121.8 | 0.7 |
CH3F | Methyl fluoride | 110.2 | 110.2 | -0.0 |
CH3SeCH3 | dimethylselenide | 110.3 | 110.7 | -0.4 |
C2H4F2 | 1,2-difluoroethane | 110.0 | 110.6 | -0.6 |
C2H4F2 | 1,2-difluoroethane | 109.1 | 110.1 | -1.0 |
CH2CHCH2F | Allyl Fluoride | 120.0 | 118.2 | 1.7 |
CH2CHCH2F | Allyl Fluoride | 119.3 | 120.5 | -1.2 |
H2CS | Thioformaldehyde | 116.5 | 116.1 | 0.4 |
CH3NO | nitrosomethane | 109.3 | 108.1 | 1.1 |
CH2NH | Methanimine | 116.9 | 116.9 | -0.0 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2 | Methylene | 135.5 | 133.9 | 1.6 |
CH2 | Methylene | 102.4 | 133.9 | -31.5 |
C3H4 | cyclopropene | 114.6 | 114.4 | 0.2 |
H2CSe | Selenoformaldehyde | 117.9 | 116.5 | 1.5 |
CH2Cl | chloromethyl radical | 122.6 | 124.2 | -1.6 |
CH2CS | Thioketene | 120.3 | 119.5 | 0.8 |
C5H6 | Propellane | 116.0 | 115.7 | 0.3 |
QCISD(T)=FULL/aug-cc-pVTZ for aHCH
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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 | -31.5 |
Most positive difference | CH3CH2SH | ethanethiol | 9.8 |