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 | 111.2 | -0.2 |
C2H5Br | Ethyl bromide | 112.2 | 112.4 | -0.2 |
C2H5Br | Ethyl bromide | 110.0 | 109.8 | 0.2 |
C3H8 | Propane | 111.8 | 112.0 | -0.2 |
C3H8 | Propane | 110.6 | 110.3 | 0.3 |
C3H8 | Propane | 109.5 | 109.8 | -0.2 |
CH3CCH | propyne | 110.6 | 111.2 | -0.6 |
CH3CN | Acetonitrile | 109.4 | 110.7 | -1.3 |
CH3CHO | Acetaldehyde | 117.5 | 112.5 | 5.0 |
CH3CH2SH | ethanethiol | 110.2 | 104.7 | 5.5 |
CH3CH2SH | ethanethiol | 109.7 | 110.8 | -1.1 |
CH3CH2SH | ethanethiol | 110.6 | 110.6 | -0.0 |
HOCH2COOH | Hydroxyacetic acid | 108.8 | 107.8 | 1.0 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.7 | -0.7 |
CH3CH2CH2CH3 | Butane | 111.0 | 108.9 | 2.1 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 115.4 | 1.7 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.1 | 0.2 |
C3H6O | 2-Propen-1-ol | 122.0 | 122.1 | -0.1 |
C3H6O | 2-Propen-1-ol | 119.8 | 121.2 | -1.4 |
C3H6O | 2-Propen-1-ol | 121.0 | 121.8 | -0.8 |
C3H6O | 2-Propen-1-ol | 107.7 | 109.0 | -1.3 |
C3H6O | 2-Propen-1-ol | 108.0 | 108.0 | -0.0 |
C2H2O2 | Ethanedial | 112.2 | 111.9 | 0.3 |
C4H5N | Pyrrole | 127.1 | 126.4 | 0.7 |
C4H5N | Pyrrole | 130.8 | 130.5 | 0.3 |
C4H5N | Pyrrole | 128.2 | 126.0 | 2.2 |
C4H8O2 | Ethyl acetate | 107.7 | 109.7 | -2.0 |
C4H8O2 | Ethyl acetate | 108.1 | 110.6 | -2.5 |
C5H10 | Cyclopentane | 111.7 | 109.2 | 2.5 |
C3H3NO | Oxazole | 129.1 | 129.0 | 0.1 |
C3H3NO | Oxazole | 135.0 | 135.2 | -0.2 |
C2H4S | Thiirane | 117.9 | 118.3 | -0.4 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.5 | -0.5 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 109.2 | 0.3 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.6 | -0.2 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 109.6 | 0.6 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 112.0 | 109.7 | 2.3 |
CH2FCH2CH3 | 1-Fluoropropane | 111.6 | 109.2 | 2.4 |
CH2FCH2CH3 | 1-Fluoropropane | 109.0 | 108.6 | 0.4 |
CH2FCH2CH3 | 1-Fluoropropane | 110.4 | 110.9 | -0.5 |
CH2FCH2CH3 | 1-Fluoropropane | 111.4 | 111.4 | -0.0 |
CH2FCH2CH3 | 1-Fluoropropane | 111.0 | 110.8 | 0.2 |
C6H5F | Fluorobenzene | 120.0 | 119.0 | 1.0 |
C6H5F | Fluorobenzene | 119.9 | 120.2 | -0.3 |
CH2CCH2 | allene | 120.9 | 121.7 | -0.8 |
CH2CO | Ketene | 118.7 | 120.7 | -2.0 |
C5H12 | Propane, 2,2-dimethyl- | 112.2 | 110.4 | 1.8 |
C6H6 | Fulvene | 124.7 | 124.2 | 0.4 |
C6H6 | Fulvene | 126.4 | 126.7 | -0.3 |
CH3CCCH3 | 2-Butyne | 110.7 | 111.4 | -0.7 |
C3H8O2 | 1,3-Propanediol | 109.0 | 111.3 | -2.3 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 111.0 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 110.5 | 111.2 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 110.1 | 109.5 | 0.7 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 111.2 | -1.7 |
CH2CHOH | ethenol | 129.1 | 121.9 | 7.2 |
CH2CHOH | ethenol | 121.7 | 122.4 | -0.7 |
CH2CHOH | ethenol | 119.5 | 120.3 | -0.8 |
CH3COF | Acetyl fluoride | 110.4 | 110.3 | 0.1 |
C5H8 | 1,4-Pentadiene | 123.2 | 122.1 | 1.1 |
C5H8 | 1,4-Pentadiene | 117.3 | 120.5 | -3.2 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 111.7 | 110.7 | 1.0 |
C6H12 | (E)-3-methylpent-2-ene | 110.3 | 111.0 | -0.7 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 109.1 | 2.3 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 107.9 | 0.5 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 111.4 | -0.1 |
CH3SCH2CH3 | Ethane, (methylthio)- | 110.7 | 111.7 | -1.0 |
CH3SCH2CH3 | Ethane, (methylthio)- | 110.6 | 110.6 | 0.0 |
C5H10 | 2-Pentene, (Z)- | 124.0 | 118.2 | 5.8 |
C5H10 | 2-Pentene, (Z)- | 114.2 | 110.4 | 3.8 |
C4H5N | (E)-2-Butenenitrile | 109.5 | 111.4 | -2.0 |
C8H8 | cyclooctatetraene | 117.7 | 118.4 | -0.7 |
C8H8 | cyclooctatetraene | 115.6 | 115.7 | -0.1 |
C5H10 | 2-Pentene, (E)- | 129.0 | 119.2 | 9.8 |
C2H3CCH | 1-Buten-3-yne | 118.7 | 121.2 | -2.5 |
C2H3CCH | 1-Buten-3-yne | 121.6 | 121.2 | 0.4 |
C2H3CCH | 1-Buten-3-yne | 121.7 | 119.6 | 2.1 |
C2H3CCH | 1-Buten-3-yne | 182.3 | 179.4 | 2.9 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 128.9 | 125.2 | 3.7 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 121.4 | 121.3 | 0.1 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 118.5 | 119.4 | -0.9 |
C4H6 | Cyclobutene | 133.5 | 133.8 | -0.3 |
C4H6 | Cyclobutene | 114.5 | 115.6 | -1.1 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 121.5 | 121.9 | -0.4 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 121.0 | 121.4 | -0.4 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 119.0 | 121.1 | -2.1 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 109.3 | 113.3 | -4.0 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 110.2 | 108.5 | 1.7 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 111.5 | 114.6 | -3.1 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 118.7 | 127.4 | -8.7 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | 124.0 | 119.5 | 4.5 |
C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 129.2 | 122.1 | 7.1 |
C4H6O | Furan, 2,5-dihydro- | 134.8 | 126.8 | 8.0 |
C4H6S | Thiophene, 2,5-dihydro- | 121.8 | 123.0 | -1.3 |
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 |
CH3CH2O | Ethoxy radical | 110.8 | 111.1 | -0.3 |
C2H3 | vinyl | 137.3 | 138.6 | -1.3 |
C2H3 | vinyl | 121.5 | 123.0 | -1.5 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
H2CCCCH2 | Butatriene | 121.5 | 121.7 | -0.2 |
CHOCHCHCH3 | 2-Butenal | 116.1 | 111.5 | 4.6 |
C4H5N | Cyclopropanecarbonitrile | 119.6 | 115.8 | 3.8 |
C3H4O | Methylketene | 113.7 | 117.3 | -3.6 |
C4H6 | Methylenecyclopropane | 122.9 | 121.5 | 1.4 |
C5H6 | Cyclopropylacetylene | 109.5 | 116.4 | -6.9 |
CH3CHS | Thioacetaldehyde | 119.4 | 116.0 | 3.4 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.4 | -0.2 |
CH3CHS | Thioacetaldehyde | 110.1 | 110.1 | 0.0 |
C5H6 | Propellane | 116.9 | 116.5 | 0.4 |
LSDA/3-21G for aHCC
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-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H4O2 | 4-Cyclopentene-1,3-dione | -8.7 |
Most positive difference | C5H10 | 2-Pentene, (E)- | 9.8 |