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 |
---|---|---|---|---|
CH3COCH3 | Acetone | 116.0 | 116.3 | -0.3 |
C6H6 | Benzene | 120.0 | 120.0 | 0.0 |
C3H8 | Propane | 112.4 | 112.0 | 0.4 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CH(CH3)CH3 | Isobutane | 111.2 | 110.7 | 0.5 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.0 | -0.3 |
C10H8 | naphthalene | 119.4 | 119.0 | 0.4 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 121.1 | 0.5 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.6 | 1.2 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 125.1 | 0.3 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 111.9 | 0.2 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.2 | -0.3 |
CH2CHCHO | Acrolein | 120.3 | 120.4 | -0.1 |
CH2CHCHO | Acrolein | 121.4 | 120.4 | 1.0 |
C2H5CN | ethyl cyanide | 111.7 | 111.8 | -0.1 |
C3H3N | acrylonitrile | 122.6 | 122.1 | 0.5 |
C3H6O | 2-Propen-1-ol | 123.9 | 124.1 | -0.2 |
C4H5N | Pyrrole | 104.7 | 107.3 | -2.6 |
C4H4O | Furan | 106.1 | 105.9 | 0.2 |
CH2CHCH3 | Propene | 124.8 | 124.8 | 0.0 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 115.3 | 117.0 | -1.7 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 122.4 | 121.5 | 0.9 |
C3F6 | hexafluoropropene | 127.8 | 127.0 | 0.8 |
C5H8O | Cyclopentanone | 110.5 | 108.5 | 2.0 |
C5H8O | Cyclopentanone | 104.5 | 104.5 | -0.0 |
C5H8O | Cyclopentanone | 103.0 | 103.6 | -0.6 |
CH3CH2CHO | Propanal | 113.8 | 113.9 | -0.1 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.7 | -0.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.2 | -0.6 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.4 | -0.4 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.2 | 0.8 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 98.3 | 0.0 |
C12H8 | biphenylene | 115.0 | 115.7 | -0.7 |
C12H8 | biphenylene | 122.5 | 121.9 | 0.6 |
C12H8 | biphenylene | 122.5 | 122.4 | 0.1 |
C10H8 | Azulene | 109.7 | 110.0 | -0.3 |
C10H8 | Azulene | 108.4 | 108.4 | 0.0 |
C10H8 | Azulene | 106.8 | 106.6 | 0.1 |
C10H8 | Azulene | 128.4 | 127.5 | 0.9 |
C10H8 | Azulene | 128.1 | 128.9 | -0.8 |
C10H8 | Azulene | 128.7 | 128.6 | 0.1 |
C10H8 | Azulene | 129.8 | 130.1 | -0.2 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C7H12 | Norbornane | 102.0 | 101.6 | 0.4 |
C7H12 | Norbornane | 93.4 | 94.5 | -1.1 |
C7H12 | Norbornane | 102.7 | 103.1 | -0.4 |
C7H12 | Norbornane | 109.0 | 108.1 | 0.9 |
C3H6S | Thietane | 95.6 | 96.3 | -0.7 |
C4H4Se | selenophene | 114.6 | 114.7 | -0.1 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.4 | 0.0 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.2 | -0.1 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.6 | 0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.8 | -0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 120.9 | 0.2 |
CH3CHCHCH3 | 2-Butene, (Z)- | 125.4 | 129.9 | -4.5 |
CH2CCHCH3 | 1,2-Butadiene | 124.0 | 124.5 | -0.5 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.4 | -0.4 |
C6H6 | Benzvalene | 105.7 | 105.5 | 0.2 |
C2H3CCH | 1-Buten-3-yne | 123.1 | 123.6 | -0.5 |
C2H3CCH | 1-Buten-3-yne | 177.9 | 178.7 | -0.8 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.2 | 0.9 |
C5H8 | Ethenylcyclopropane | 126.2 | 125.1 | 1.1 |
C3H7N | Cyclopropylamine | 60.0 | 60.0 | 0.0 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.2 | 0.4 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.3 | 10.3 |
C4H6 | Cyclobutene | 94.2 | 94.3 | -0.1 |
C4H6 | Cyclobutene | 85.8 | 85.7 | 0.1 |
CH2ClCCCl | 1,3-dichloropropyne | 182.7 | 179.8 | 2.9 |
C3H5 | Allyl radical | 124.6 | 124.4 | 0.2 |
C3H4 | cyclopropene | 50.8 | 50.7 | 0.1 |
C3H4 | cyclopropene | 64.6 | 64.6 | -0.1 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.5 | 80.3 |
C3H4O | Cyclopropanone | 57.7 | 57.3 | 0.4 |
C3H4O | Cyclopropanone | 64.6 | 65.4 | -0.8 |
C4H6 | Methylenecyclopropane | 63.9 | 63.9 | 0.0 |
C4H6 | Methylenecyclopropane | 58.1 | 58.1 | -0.0 |
C4H6 | Methylenecyclopropane | 148.1 | 148.1 | -0.0 |
C5H6 | Propellane | 95.1 | 96.0 | -0.9 |
C5H6 | Propellane | 63.1 | 61.7 | 1.4 |
M06-2X/cc-pVTZ for aCCC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHCHCH3 | 2-Butene, (Z)- | -4.5 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.3 |