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 |
---|---|---|---|---|
C3H8O2 | Propylene glycol | 109.5 | 109.0 | 0.5 |
C4H10O | Ethoxy ethane | 110.2 | 110.9 | -0.7 |
C4H10O | Ethoxy ethane | 110.2 | 109.4 | 0.8 |
C4H10O | Ethoxy ethane | 110.4 | 110.8 | -0.4 |
CH3CONH2 | Acetamide | 109.8 | 108.3 | 1.5 |
CH3CSNH2 | Ethanethioamide | 113.8 | 109.7 | 4.1 |
CH3COCH3 | Acetone | 110.5 | 109.7 | 0.8 |
C6H6 | Benzene | 120.0 | 120.0 | 0.0 |
C2H6 | Ethane | 110.9 | 110.9 | 0.0 |
C2H4 | Ethylene | 121.2 | 121.8 | -0.6 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C2H5Br | Ethyl bromide | 112.2 | 112.1 | 0.1 |
C2H5Br | Ethyl bromide | 110.0 | 109.8 | 0.2 |
C3H8 | Propane | 111.8 | 111.4 | 0.4 |
C3H8 | Propane | 110.6 | 110.4 | 0.2 |
C3H8 | Propane | 109.5 | 109.6 | -0.0 |
CH3CCH | propyne | 110.6 | 110.8 | -0.1 |
CH2CHF | Ethene, fluoro- | 120.9 | 119.9 | 1.0 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.4 | -2.4 |
CH2CHF | Ethene, fluoro- | 129.2 | 124.1 | 5.1 |
C2H5I | Ethyl iodide | 112.6 | 112.3 | 0.3 |
C2H5I | Ethyl iodide | 108.6 | 109.3 | -0.7 |
C2H5I | Ethyl iodide | 110.8 | 110.9 | -0.1 |
CH3CH2NH2 | Ethylamine | 113.2 | 111.4 | 1.8 |
CH3CN | Acetonitrile | 109.4 | 110.3 | -0.9 |
CH3CHO | Acetaldehyde | 117.5 | 113.4 | 4.1 |
CH3CH2SH | ethanethiol | 110.2 | 104.9 | 5.3 |
CH3CH2SH | ethanethiol | 109.7 | 110.3 | -0.6 |
CH3CH2SH | ethanethiol | 110.6 | 110.6 | -0.0 |
C3H6 | Cyclopropane | 117.9 | 117.7 | 0.2 |
C2H4O | Ethylene oxide | 119.1 | 118.9 | 0.1 |
CH3CH(CH3)CH3 | Isobutane | 109.4 | 108.8 | 0.6 |
CH3CHClCH3 | Propane, 2-chloro- | 109.9 | 111.0 | -1.1 |
CH3CHClCH3 | Propane, 2-chloro- | 110.9 | 111.0 | -0.1 |
CH3CHClCH3 | Propane, 2-chloro- | 109.7 | 109.3 | 0.4 |
CH3CHF2 | Ethane, 1,1-difluoro- | 111.0 | 108.7 | 2.3 |
CH2CF2 | Ethene, 1,1-difluoro- | 119.0 | 120.0 | -1.0 |
C5H8 | 1,3-Butadiene, 2-methyl- | 124.3 | 121.4 | 2.9 |
C5H8 | 1,3-Butadiene, 2-methyl- | 123.4 | 119.6 | 3.8 |
C5H8 | 1,3-Butadiene, 2-methyl- | 109.1 | 110.8 | -1.7 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 110.8 | 111.3 | -0.5 |
HOCH2COOH | Hydroxyacetic acid | 108.8 | 108.1 | 0.7 |
C6H5CN | phenyl cyanide | 120.4 | 120.7 | -0.4 |
C6H5CN | phenyl cyanide | 120.0 | 119.7 | 0.3 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.5 | -0.5 |
CH3CH2CH2CH3 | Butane | 111.0 | 109.0 | 2.0 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 115.5 | 1.6 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.1 | 0.2 |
CH2CHCHO | Acrolein | 114.7 | 112.7 | 2.0 |
CH2CHCHO | Acrolein | 115.5 | 112.7 | 2.8 |
CH2CHCHO | Acrolein | 122.4 | 122.7 | -0.3 |
CH2CHCHO | Acrolein | 121.0 | 122.7 | -1.7 |
CH2CHCHO | Acrolein | 122.2 | 122.5 | -0.3 |
CH2CHCHO | Acrolein | 118.5 | 122.5 | -4.0 |
CH2CHCHO | Acrolein | 119.8 | 120.7 | -0.9 |
CH2CHCHO | Acrolein | 121.6 | 120.7 | 0.9 |
CH2CHCHO | Acrolein | 117.3 | 117.1 | 0.2 |
CH2CHCHO | Acrolein | 117.6 | 117.1 | 0.5 |
C3H3N | acrylonitrile | 121.7 | 120.9 | 0.8 |
C2H8N2 | Ethylenediamine | 119.9 | 108.9 | 11.0 |
C3H6O | 2-Propen-1-ol | 122.0 | 121.8 | 0.2 |
C3H6O | 2-Propen-1-ol | 119.8 | 121.6 | -1.8 |
C3H6O | 2-Propen-1-ol | 121.0 | 121.6 | -0.6 |
C3H6O | 2-Propen-1-ol | 107.7 | 109.8 | -2.1 |
C3H6O | 2-Propen-1-ol | 108.0 | 108.8 | -0.8 |
C2H2O2 | Ethanedial | 112.2 | 113.0 | -0.8 |
C4H2O3 | Maleic Anhydride | 129.7 | 129.1 | 0.6 |
C6H5CH3 | toluene | 119.9 | 119.3 | 0.5 |
C6H5CH3 | toluene | 119.9 | 119.8 | 0.1 |
C5H12 | Pentane | 110.4 | 111.4 | -1.0 |
C3H2N2 | Malononitrile | 109.3 | 109.2 | 0.1 |
CH2CHOCHCH2 | Vinyl ether | 115.0 | 120.4 | -5.4 |
C4H5N | Pyrrole | 127.1 | 126.4 | 0.7 |
C4H5N | Pyrrole | 130.8 | 130.7 | 0.1 |
C4H5N | Pyrrole | 128.2 | 126.0 | 2.2 |
C4H4O | Furan | 127.9 | 126.5 | 1.4 |
C4H4O | Furan | 133.4 | 134.0 | -0.6 |
C4H4O | Furan | 126.0 | 126.6 | -0.6 |
C6H14 | Hexane | 109.5 | 109.8 | -0.3 |
C4H4N2 | Succinonitrile | 107.9 | 109.6 | -1.7 |
C6H12 | Cyclohexane | 108.8 | 109.0 | -0.2 |
C6H12 | Cyclohexane | 110.6 | 110.3 | 0.2 |
C6H10 | cyclohexene | 119.5 | 119.7 | -0.2 |
C6H10 | cyclohexene | 109.9 | 110.2 | -0.3 |
C5H5N | Pyridine | 120.7 | 120.6 | 0.1 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 112.9 | 111.4 | 1.5 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 110.7 | 110.4 | 0.3 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 120.8 | 121.6 | -0.8 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 121.4 | 121.0 | 0.4 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 112.1 | 111.7 | 0.4 |
C7H8 | Norbornadiene | 117.7 | 117.9 | -0.3 |
C7H8 | Norbornadiene | 127.8 | 128.2 | -0.4 |
CH3CH2CHO | Propanal | 110.3 | 110.1 | 0.2 |
CH3CH2CHO | Propanal | 111.9 | 108.1 | 3.8 |
CH3CH2CHO | Propanal | 115.1 | 114.6 | 0.5 |
CH3CH2CHO | Propanal | 111.7 | 111.2 | 0.5 |
CH3CH2CHO | Propanal | 106.8 | 111.7 | -4.9 |
C4H8O2 | Ethyl acetate | 107.7 | 109.6 | -1.9 |
C4H8O2 | Ethyl acetate | 108.1 | 110.4 | -2.3 |
C7H16 | heptane | 109.8 | 109.3 | 0.5 |
C2H5N | Aziridine | 117.8 | 117.3 | 0.5 |
C2H5N | Aziridine | 119.3 | 119.4 | -0.1 |
C5H8 | Spiropentane | 118.7 | 118.0 | 0.7 |
C5H8 | Spiropentane | 118.3 | 117.2 | 1.1 |
C8H8 | cubane | 125.3 | 125.3 | -0.0 |
C4H8 | cyclobutane | 119.9 | 117.6 | 2.3 |
C4H8 | cyclobutane | 130.7 | 110.7 | 20.0 |
C5H10 | Cyclopentane | 111.7 | 109.2 | 2.5 |
C4H4Se | selenophene | 122.9 | 122.6 | 0.3 |
C3H4N2 | 1H-Pyrazole | 127.9 | 127.7 | 0.2 |
C3H3NO | Isoxazole | 133.4 | 113.7 | 19.7 |
C2H2N2O | Furazan | 130.2 | 127.8 | 2.4 |
C3H3NO | Oxazole | 129.1 | 128.9 | 0.2 |
C3H3NO | Oxazole | 135.0 | 135.2 | -0.2 |
C4H4N2 | Pyridazine | 124.6 | 120.6 | 4.0 |
C4H4N2 | Pyridazine | 122.7 | 120.6 | 2.1 |
C4H4N2 | Pyridazine | 120.3 | 122.2 | -1.9 |
C4H4N2 | 1,3-Diazine | 120.9 | 121.2 | -0.3 |
C4H4N2 | 1,3-Diazine | 121.1 | 121.5 | -0.4 |
C4H4N2 | Pyrazine | 120.0 | 121.0 | -1.0 |
C2H5F | fluoroethane | 112.9 | 110.5 | 2.4 |
C2H5F | fluoroethane | 109.7 | 110.4 | -0.7 |
C2H5F | fluoroethane | 110.4 | 110.0 | 0.4 |
C2HF3 | Trifluoroethylene | 124.0 | 120.9 | 3.1 |
C2H4S | Thiirane | 117.9 | 118.3 | -0.4 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.3 | -0.2 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 109.4 | 0.0 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.4 | 0.0 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.1 | 0.1 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 112.0 | 109.5 | 2.5 |
C4H6O2 | 2,3-Butanedione | 108.1 | 110.3 | -2.2 |
CH(CN)3 | tricyanomethane | 106.6 | 108.5 | -2.0 |
C6H5F | Fluorobenzene | 120.0 | 119.3 | 0.7 |
C6H5F | Fluorobenzene | 119.9 | 120.2 | -0.3 |
CH2CCH2 | allene | 120.9 | 121.5 | -0.6 |
CH2CO | Ketene | 118.7 | 120.4 | -1.6 |
C5H12 | Propane, 2,2-dimethyl- | 112.2 | 110.4 | 1.8 |
CH3CCCH3 | 2-Butyne | 110.7 | 110.9 | -0.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 111.0 | -2.0 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.9 | -0.6 |
CH3OC2H5 | Ethane, methoxy- | 110.5 | 110.9 | -0.4 |
CH3OC2H5 | Ethane, methoxy- | 110.1 | 109.4 | 0.7 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 111.2 | -1.7 |
CH2CHOH | ethenol | 129.1 | 122.3 | 6.8 |
CH2CHOH | ethenol | 121.7 | 122.6 | -0.9 |
CH2CHOH | ethenol | 119.5 | 120.2 | -0.7 |
CH3COF | Acetyl fluoride | 110.4 | 109.9 | 0.5 |
C5H8 | 1,4-Pentadiene | 123.2 | 121.9 | 1.3 |
C5H8 | 1,4-Pentadiene | 117.3 | 120.4 | -3.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 111.7 | 110.5 | 1.2 |
C6H12 | (E)-3-methylpent-2-ene | 110.3 | 110.5 | -0.2 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.0 | 1.4 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.0 | -0.6 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.2 | 2.1 |
C5H10 | 2-Pentene, (Z)- | 124.0 | 118.1 | 5.9 |
C5H10 | 2-Pentene, (Z)- | 114.2 | 110.4 | 3.8 |
C4H5N | (E)-2-Butenenitrile | 109.5 | 111.3 | -1.9 |
C8H8 | cyclooctatetraene | 117.7 | 118.7 | -1.0 |
C8H8 | cyclooctatetraene | 115.6 | 115.7 | -0.1 |
C5H10 | 2-Pentene, (E)- | 129.0 | 119.9 | 9.1 |
C2H3CCH | 1-Buten-3-yne | 118.7 | 121.1 | -2.4 |
C2H3CCH | 1-Buten-3-yne | 121.6 | 121.5 | 0.1 |
C2H3CCH | 1-Buten-3-yne | 121.7 | 120.0 | 1.7 |
C2H3CCH | 1-Buten-3-yne | 182.3 | 179.4 | 2.9 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 128.9 | 125.3 | 3.6 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 121.4 | 121.2 | 0.2 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 118.5 | 119.3 | -0.8 |
C4H6 | Cyclobutene | 133.5 | 133.7 | -0.2 |
C4H6 | Cyclobutene | 114.5 | 115.4 | -0.9 |
CH2ClCCCl | 1,3-dichloropropyne | 108.8 | 111.3 | -2.5 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 118.7 | 127.1 | -8.4 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | 124.0 | 120.6 | 3.4 |
C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 129.2 | 123.3 | 5.9 |
C3H5 | Allyl radical | 120.9 | 121.6 | -0.7 |
C3H5 | Allyl radical | 117.7 | 117.7 | -0.0 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
CH3CH2O | Ethoxy radical | 110.8 | 110.7 | 0.1 |
C2H3 | vinyl | 137.3 | 137.2 | 0.1 |
C2H3 | vinyl | 121.5 | 122.5 | -1.0 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
C3H4 | cyclopropene | 149.9 | 149.7 | 0.2 |
C3H4 | cyclopropene | 145.6 | 145.5 | 0.1 |
C3H4 | cyclopropene | 119.2 | 119.1 | 0.1 |
H2CCCCH2 | Butatriene | 121.5 | 121.5 | -0.0 |
CHOCHCHCH3 | 2-Butenal | 116.1 | 112.6 | 3.5 |
C4H5N | Cyclopropanecarbonitrile | 119.6 | 115.5 | 4.1 |
C3H4O | Methylketene | 113.7 | 117.4 | -3.7 |
C4H6 | Methylenecyclopropane | 122.9 | 121.5 | 1.4 |
C5H6 | Cyclopropylacetylene | 109.5 | 116.0 | -6.5 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.8 | 3.6 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.3 | -0.1 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.8 | 0.3 |
C5H6 | Propellane | 116.9 | 116.5 | 0.4 |
C2H3NO | Nitrosoethylene | 120.0 | 125.7 | -5.7 |
B1B95/3-21G 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 | C5H4O2 | 4-Cyclopentene-1,3-dione | -8.4 |
Most positive difference | C4H8 | cyclobutane | 20.0 |