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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 110.7 | 0.2 |
C2H4 | Ethylene | 121.2 | 122.0 | -0.8 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C3H8 | Propane | 111.8 | 111.1 | 0.7 |
C3H8 | Propane | 110.6 | 110.2 | 0.4 |
C3H8 | Propane | 109.5 | 109.5 | 0.1 |
CH3CCH | propyne | 110.6 | 110.6 | 0.1 |
C2H5I | Ethyl iodide | 112.6 | 111.8 | 0.8 |
C2H5I | Ethyl iodide | 108.6 | 109.1 | -0.5 |
C2H5I | Ethyl iodide | 110.8 | 110.9 | -0.1 |
CH3CN | Acetonitrile | 109.4 | 110.2 | -0.7 |
CH3CHO | Acetaldehyde | 117.5 | 113.5 | 4.0 |
CH3CH2SH | ethanethiol | 110.2 | 103.7 | 6.5 |
CH3CH2SH | ethanethiol | 109.7 | 110.0 | -0.3 |
CH3CH2SH | ethanethiol | 110.6 | 110.7 | -0.1 |
C3H6 | Cyclopropane | 117.9 | 117.7 | 0.2 |
C2H4O | Ethylene oxide | 119.1 | 119.1 | -0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 109.9 | 112.0 | -2.1 |
CH3CHClCH3 | Propane, 2-chloro- | 110.9 | 110.9 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 109.7 | 109.0 | 0.7 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.7 | -0.7 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.0 | 2.0 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 113.2 | 110.7 | 2.5 |
CH3CH2CHO | Propanal | 110.3 | 110.1 | 0.2 |
CH3CH2CHO | Propanal | 111.9 | 108.2 | 3.7 |
CH3CH2CHO | Propanal | 115.1 | 114.5 | 0.6 |
CH3CH2CHO | Propanal | 111.7 | 110.7 | 1.0 |
CH3CH2CHO | Propanal | 106.8 | 111.2 | -4.4 |
C4H8O2 | Ethyl acetate | 107.7 | 109.0 | -1.3 |
C4H8O2 | Ethyl acetate | 108.1 | 110.3 | -2.2 |
C4H8 | cyclobutane | 119.9 | 117.8 | 2.1 |
C4H8 | cyclobutane | 130.7 | 110.5 | 20.2 |
C4H4Se | selenophene | 122.9 | 122.5 | 0.4 |
C2H2N2O | Furazan | 130.2 | 127.6 | 2.5 |
C3H3NO | Oxazole | 129.1 | 129.6 | -0.5 |
C3H3NO | Oxazole | 135.0 | 135.2 | -0.2 |
C2H4S | Thiirane | 117.9 | 118.3 | -0.4 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.0 | 0.0 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 109.3 | 0.1 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.2 | 0.3 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.1 | 0.1 |
CH(CN)3 | tricyanomethane | 106.6 | 108.6 | -2.0 |
CH2CO | Ketene | 118.7 | 120.4 | -1.7 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.9 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 110.5 | 110.7 | -0.2 |
CH3OC2H5 | Ethane, methoxy- | 110.1 | 109.3 | 0.8 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.0 | 1.4 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.2 | -0.8 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 110.2 | 1.1 |
CH2ClCCCl | 1,3-dichloropropyne | 108.8 | 112.7 | -3.9 |
C3H5 | Allyl radical | 120.9 | 121.8 | -0.9 |
C3H5 | Allyl radical | 117.7 | 117.7 | 0.0 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.2 | 120.7 | -1.5 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.3 | 125.9 | -6.7 |
C2H3 | vinyl | 137.3 | 136.2 | 1.1 |
C2H3 | vinyl | 121.5 | 122.6 | -1.1 |
C3H4 | cyclopropene | 149.9 | 149.0 | 0.8 |
C3H4 | cyclopropene | 145.6 | 146.0 | -0.4 |
C3H4 | cyclopropene | 119.2 | 118.9 | 0.3 |
C5H6 | Propellane | 116.9 | 116.4 | 0.5 |
MP4=FULL/3-21G 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 | C2H2ClF | 1-chloro-1-fluoroethylene | -6.7 |
Most positive difference | C4H8 | cyclobutane | 20.2 |