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 |
---|---|---|---|---|
CH3CH(NH2)COOH | Alanine | 111.6 | 108.6 | 3.0 |
C3H8O2 | Propylene glycol | 112.2 | 112.0 | 0.2 |
CH3COCH3 | Acetone | 116.0 | 113.9 | 2.1 |
C6H6 | Benzene | 120.0 | 120.0 | -0.0 |
C3H8 | Propane | 112.4 | 111.0 | 1.4 |
C3H6 | Cyclopropane | 60.0 | 60.0 | -0.0 |
CH3CH(CH3)CH3 | Isobutane | 111.2 | 110.0 | 1.1 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 112.2 | 0.5 |
CH3CHSHCH3 | 2-Propanethiol | 113.6 | 111.3 | 2.3 |
C3F8 | perfluoropropane | 115.9 | 112.3 | 3.6 |
C5H8 | 1,3-Butadiene, 2-methyl- | 121.4 | 120.4 | 1.0 |
C5H8 | 1,3-Butadiene, 2-methyl- | 127.3 | 124.4 | 2.9 |
C5H8 | 1,3-Butadiene, 2-methyl- | 121.0 | 122.0 | -1.0 |
C5H6 | 1-Buten-3-yne, 2-methyl- | 120.3 | 121.5 | -1.2 |
CH3CHClCH2CH3 | Butane, 2-chloro- | 111.4 | 112.6 | -1.2 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 114.4 | 112.7 | 1.7 |
C10H8 | naphthalene | 119.4 | 118.9 | 0.5 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | 115.2 | 115.3 | -0.1 |
C6H5NO2 | Nitrobenzene | 123.4 | 122.4 | 1.0 |
C6H5NO2 | Nitrobenzene | 117.7 | 118.7 | -1.0 |
C6H5NO2 | Nitrobenzene | 120.5 | 119.9 | 0.6 |
C6H5NO2 | Nitrobenzene | 120.2 | 120.5 | -0.3 |
C6H5CH2CH3 | Ethylbenzene | 111.8 | 109.8 | 2.0 |
C6H5CN | phenyl cyanide | 121.6 | 119.9 | 1.7 |
C6H5CN | phenyl cyanide | 119.0 | 119.8 | -0.8 |
C6H5CN | phenyl cyanide | 120.1 | 120.2 | -0.2 |
C6H5CN | phenyl cyanide | 120.1 | 120.1 | -0.0 |
C3H5ClO | Oxirane, (chloromethyl)- | 119.0 | 117.7 | 1.3 |
CH3CH2CH2CH3 | Butane | 113.8 | 111.9 | 1.9 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 124.6 | 0.8 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 110.8 | 1.3 |
CH2CHCHCH2 | 1,3-Butadiene | 122.9 | 123.8 | -0.9 |
CHCCH2CH3 | 1-Butyne | 111.9 | 111.7 | 0.2 |
CH2CHCHO | Acrolein | 120.3 | 119.6 | 0.7 |
CH2CHCHO | Acrolein | 121.4 | 119.6 | 1.8 |
C3H3N | acrylonitrile | 122.6 | 123.4 | -0.8 |
C3H6O | 2-Propen-1-ol | 123.9 | 124.4 | -0.5 |
C4H2O3 | Maleic Anhydride | 107.8 | 108.9 | -1.1 |
C6H5Br | bromobenzene | 117.4 | 121.1 | -3.7 |
C6H5CH3 | toluene | 119.0 | 118.6 | 0.4 |
C6H5CH3 | toluene | 120.6 | 120.8 | -0.1 |
C6H5CH3 | toluene | 120.2 | 120.1 | 0.0 |
C6H5CH3 | toluene | 119.4 | 119.6 | -0.2 |
C6H5Cl | chlorobenzene | 120.4 | 121.2 | -0.8 |
C6H5Cl | chlorobenzene | 119.5 | 119.1 | 0.4 |
C6H5Cl | chlorobenzene | 120.4 | 120.4 | 0.0 |
C6H5Cl | chlorobenzene | 119.8 | 119.8 | -0.0 |
C6H10O | cyclohexanone | 115.3 | 113.0 | 2.3 |
C6H10O | cyclohexanone | 111.5 | 110.6 | 0.9 |
C6H10O | cyclohexanone | 110.8 | 110.3 | 0.5 |
C5H12 | Pentane | 112.9 | 111.8 | 1.1 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | 112.1 | 111.0 | 1.1 |
C3H2N2 | Malononitrile | 112.5 | 112.8 | -0.3 |
C4H5N | Pyrrole | 104.7 | 107.6 | -2.9 |
C4H4O | Furan | 106.1 | 106.8 | -0.7 |
C4H8S | Thiophene, tetrahydro- | 105.0 | 105.4 | -0.4 |
C4H4S | Thiophene | 112.4 | 112.5 | -0.1 |
C6H14 | Hexane | 111.9 | 111.8 | 0.1 |
C5H9N | Pentanenitrile | 110.5 | 111.4 | -0.9 |
C4H4N2 | Succinonitrile | 110.4 | 111.0 | -0.6 |
C6H12 | Cyclohexane | 111.3 | 110.5 | 0.8 |
C6H10 | cyclohexene | 123.3 | 123.3 | -0.0 |
C6H10 | cyclohexene | 111.6 | 111.4 | 0.2 |
C6H10 | cyclohexene | 110.3 | 109.7 | 0.6 |
C5H5N | Pyridine | 118.6 | 118.9 | -0.3 |
C5H5N | Pyridine | 118.1 | 118.6 | -0.5 |
C5H11N | Piperidine | 112.8 | 109.9 | 2.9 |
C5H11N | Piperidine | 109.3 | 109.4 | -0.1 |
CH2CHCH3 | Propene | 124.8 | 124.4 | 0.4 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 115.3 | 115.0 | 0.3 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 122.4 | 122.5 | -0.2 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 123.9 | 123.3 | 0.6 |
C5H8O | Cyclopentanone | 110.5 | 107.3 | 3.2 |
C5H8O | Cyclopentanone | 104.5 | 105.0 | -0.5 |
C5H8O | Cyclopentanone | 103.0 | 103.0 | -0.0 |
C7H8 | Norbornadiene | 107.1 | 107.3 | -0.1 |
C7H8 | Norbornadiene | 91.9 | 92.6 | -0.7 |
C7H8 | Norbornadiene | 107.6 | 106.1 | 1.5 |
C7H8 | Norbornadiene | 98.3 | 98.4 | -0.1 |
CH3CH2CHO | Propanal | 113.8 | 110.8 | 3.0 |
C4H9N | Pyrrolidine | 104.9 | 104.3 | 0.6 |
C5H8 | Cyclopentene | 106.3 | 105.1 | 1.2 |
C5H10O | 2H-Pyran, tetrahydro- | 109.6 | 109.2 | 0.4 |
C5H10O | 2H-Pyran, tetrahydro- | 110.0 | 109.3 | 0.7 |
C7H16 | heptane | 112.6 | 112.8 | -0.2 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.3 | -0.3 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.4 | 0.6 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 97.2 | 1.1 |
C5H8 | Spiropentane | 63.4 | 62.4 | 1.0 |
C12H8 | biphenylene | 115.0 | 115.9 | -0.9 |
C12H8 | biphenylene | 122.5 | 121.9 | 0.6 |
C12H8 | biphenylene | 122.5 | 122.1 | 0.4 |
C10H8 | Azulene | 109.7 | 109.8 | -0.1 |
C10H8 | Azulene | 108.4 | 108.6 | -0.1 |
C10H8 | Azulene | 106.8 | 106.6 | 0.2 |
C10H8 | Azulene | 128.4 | 127.5 | 0.9 |
C10H8 | Azulene | 128.1 | 128.8 | -0.8 |
C10H8 | Azulene | 128.7 | 128.7 | -0.0 |
C10H8 | Azulene | 129.8 | 130.0 | -0.1 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C7H12 | Norbornane | 102.0 | 101.7 | 0.3 |
C7H12 | Norbornane | 93.4 | 94.8 | -1.4 |
C7H12 | Norbornane | 102.7 | 103.2 | -0.5 |
C7H12 | Norbornane | 109.0 | 107.1 | 1.9 |
C3H6S | Thietane | 95.6 | 95.6 | -0.0 |
C3H4N2 | 1H-Pyrazole | 104.5 | 105.3 | -0.8 |
C4H4N2 | Pyridazine | 117.0 | 117.2 | -0.2 |
C6F6 | hexafluorobenzene | 120.0 | 120.0 | -0.0 |
C3H5 | Allyl radical | 124.6 | 124.6 | -0.0 |
SVWN/3-21G* for aCCC
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-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C6H5Br | bromobenzene | -3.7 |
Most positive difference | C3F8 | perfluoropropane | 3.6 |