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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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 113.8 | 110.0 | 3.8 |
CH3COCH3 | Acetone | 110.5 | 110.1 | 0.4 |
C6H6 | Benzene | 120.0 | 120.0 | 0.0 |
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.3 | -0.1 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C2H5Br | Ethyl bromide | 112.2 | 112.0 | 0.2 |
C2H5Br | Ethyl bromide | 110.0 | 109.7 | 0.3 |
C3H8 | Propane | 111.8 | 111.7 | 0.1 |
C3H8 | Propane | 110.6 | 110.7 | -0.1 |
C3H8 | Propane | 109.5 | 109.6 | -0.0 |
CH3CCH | propyne | 110.6 | 110.9 | -0.2 |
CH2CHF | Ethene, fluoro- | 120.9 | 118.5 | 2.4 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.4 | -2.4 |
CH2CHF | Ethene, fluoro- | 129.2 | 125.6 | 3.6 |
CH3CN | Acetonitrile | 109.4 | 110.0 | -0.5 |
CH3CHO | Acetaldehyde | 117.5 | 115.4 | 2.1 |
CH3CH2SH | ethanethiol | 110.2 | 104.5 | 5.7 |
CH3CH2SH | ethanethiol | 109.7 | 110.4 | -0.7 |
CH3CH2SH | ethanethiol | 110.6 | 110.7 | -0.1 |
C3H6 | Cyclopropane | 117.9 | 117.7 | 0.2 |
C2H4O | Ethylene oxide | 119.1 | 119.2 | -0.1 |
CH3CHClCH3 | Propane, 2-chloro- | 109.9 | 110.4 | -0.5 |
CH3CHClCH3 | Propane, 2-chloro- | 110.9 | 111.1 | -0.2 |
CH3CHClCH3 | Propane, 2-chloro- | 109.7 | 109.4 | 0.3 |
CH3CHF2 | Ethane, 1,1-difluoro- | 111.0 | 108.9 | 2.1 |
CH2CHCHO | Acrolein | 114.7 | 114.5 | 0.2 |
CH2CHCHO | Acrolein | 115.5 | 114.5 | 1.0 |
CH2CHCHO | Acrolein | 122.4 | 122.6 | -0.2 |
CH2CHCHO | Acrolein | 121.0 | 122.6 | -1.6 |
CH2CHCHO | Acrolein | 122.2 | 122.1 | 0.1 |
CH2CHCHO | Acrolein | 118.5 | 122.1 | -3.6 |
CH2CHCHO | Acrolein | 119.8 | 120.2 | -0.4 |
CH2CHCHO | Acrolein | 121.6 | 120.2 | 1.4 |
CH2CHCHO | Acrolein | 117.3 | 117.6 | -0.3 |
CH2CHCHO | Acrolein | 117.6 | 117.6 | 0.0 |
C2H2O2 | Ethanedial | 112.2 | 115.1 | -2.9 |
CH3CH2CHO | Propanal | 110.3 | 110.7 | -0.4 |
CH3CH2CHO | Propanal | 111.9 | 106.9 | 5.0 |
CH3CH2CHO | Propanal | 115.1 | 115.3 | -0.2 |
CH3CH2CHO | Propanal | 111.7 | 110.6 | 1.1 |
CH3CH2CHO | Propanal | 106.8 | 111.8 | -5.0 |
C4H8O2 | Ethyl acetate | 107.7 | 109.4 | -1.7 |
C4H8O2 | Ethyl acetate | 108.1 | 109.7 | -1.6 |
C8H8 | cubane | 125.3 | 125.3 | -0.0 |
C3H3NO | Isoxazole | 133.4 | 111.9 | 21.5 |
C2H2N2O | Furazan | 130.2 | 130.8 | -0.7 |
C2H4S | Thiirane | 117.9 | 117.9 | 0.0 |
CH2CCH2 | allene | 120.9 | 120.8 | 0.1 |
CH2CO | Ketene | 118.7 | 119.0 | -0.3 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.4 | 1.0 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.6 | -2.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.6 | 1.7 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 150.0 | -0.2 |
C3H4 | cyclopropene | 145.6 | 145.5 | 0.1 |
C3H4 | cyclopropene | 119.2 | 119.1 | 0.1 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.3 | 4.1 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.1 | 0.1 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.8 | 0.3 |
MP2=FULL/daug-cc-pVTZ for aHCC
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-10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2CHO | Propanal | -5.0 |
Most positive difference | C3H3NO | Isoxazole | 21.5 |