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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C2H2 Acetylene 180.0 180.0 0.0
CH3CH2Cl Ethyl chloride 110.5 110.9 -0.4
CH3CH2Cl Ethyl chloride 109.3 109.4 -0.1
CH3CH2Cl Ethyl chloride 111.8 111.4 0.4
CH3CN Acetonitrile 109.4 109.9 -0.5
C4H2O3 Maleic Anhydride 129.7 129.6 0.1
C2H2N2O Furazan 130.2 130.6 -0.4
C2H Ethynyl radical 180.0 180.0 0.0
HCCF Fluoroacetylene 180.0 180.0 0.0
C5H6 Propellane 116.9 117.1 -0.2
CH3CHS Thioacetaldehyde 110.1 109.8 0.4
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 119.4 115.1 4.3
C5H6 Cyclopropylacetylene 109.5 114.6 -5.1
C4H6 Methylenecyclopropane 122.9 121.0 1.8
H2CCCCH2 Butatriene 121.5 121.1 0.4
C3H4 cyclopropene 119.2 119.4 -0.1
C3H4 cyclopropene 145.6 145.7 -0.1
C3H4 cyclopropene 149.9 149.9 -0.0
C2H3 vinyl 121.5 121.3 0.2
C2H3 vinyl 137.3 136.7 0.6
C2H2ClF 1-chloro-1-fluoroethylene 119.3 121.7 -2.5
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.1 -0.9
C3H5 Allyl radical 117.7 117.8 -0.1
C3H5 Allyl radical 120.9 121.5 -0.6
C4H6S Thiophene, 2,5-dihydro- 121.8 123.2 -1.5
C4H6O Furan, 2,5-dihydro- 134.8 126.5 8.3
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 126.1 3.1
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 123.3 0.7
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.4 -8.7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 116.3 -4.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.7 1.5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 110.9 -1.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.8 -0.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 121.8 -0.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.5 -0.0
C4H6 Cyclobutene 114.5 115.8 -1.3
C4H6 Cyclobutene 133.5 133.5 0.0
CH3SCH2CH3 Ethane, (methylthio)- 110.6 110.0 0.6
CH3SCH2CH3 Ethane, (methylthio)- 110.7 110.1 0.6
C2H4F2 1,2-difluoroethane 111.3 110.1 1.2
C2H4F2 1,2-difluoroethane 108.4 111.1 -2.7
C2H4F2 1,2-difluoroethane 111.4 110.0 1.4
C6H12 (E)-3-methylpent-2-ene 110.3 110.3 -0.0
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.8 0.8
CH3COF Acetyl fluoride 110.4 109.5 0.9
CH2CHOH ethenol 119.5 119.5 0.0
CH2CHOH ethenol 121.7 122.3 -0.6
CH2CHOH ethenol 129.1 123.0 6.1
CH3CH(CH3)ONO Isopropyl nitrite 109.5 110.2 -0.7
CH3OC2H5 Ethane, methoxy- 110.1 110.2 -0.1
CH3OC2H5 Ethane, methoxy- 110.5 110.2 0.3
CH3OC2H5 Ethane, methoxy- 110.3 110.9 -0.6
CH2CO Ketene 118.7 119.2 -0.5
CH2CCH2 allene 120.9 121.0 -0.1
C6H5F Fluorobenzene 119.9 120.1 -0.2
C6H5F Fluorobenzene 120.0 119.9 0.1
CH(CN)3 tricyanomethane 106.6 107.9 -1.3
C4H6O2 2,3-Butanedione 108.1 109.2 -1.1
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.0 3.0
CH3CHFCH3 2-Fluoropropane 110.2 110.8 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.0 0.5
CH3CHFCH3 2-Fluoropropane 109.5 110.0 -0.5
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.4
C2H4S Thiirane 117.9 117.9 0.0
C2HF3 Trifluoroethylene 124.0 123.8 0.2
C2H5F fluoroethane 110.4 110.4 -0.0
C2H5F fluoroethane 109.7 109.7 -0.0
C2H5F fluoroethane 112.9 112.2 0.7
C4H4N2 Pyrazine 120.0 120.8 -0.9
C4H4N2 1,3-Diazine 121.1 121.3 -0.2
C4H4N2 1,3-Diazine 120.9 121.3 -0.4
C4H4N2 Pyridazine 120.3 122.2 -1.9
C4H4N2 Pyridazine 122.7 120.9 1.8
C4H4N2 Pyridazine 124.6 121.5 3.1
C3H3NO Oxazole 135.0 135.4 -0.4
C3H3NO Oxazole 129.1 129.0 0.1
C3H3NO Isoxazole 133.4 112.2 21.2
C3H4N2 1H-Pyrazole 127.9 128.1 -0.2
C4H4Se selenophene 122.9 123.3 -0.4
C5H10 Cyclopentane 111.7 109.4 2.3
C4H8 cyclobutane 130.7 110.9 19.9
C4H8 cyclobutane 119.9 118.5 1.4
C8H8 cubane 125.3 125.3 -0.0
C5H8 Spiropentane 118.3 117.4 0.9
C5H8 Spiropentane 118.7 118.4 0.3
C7H16 heptane 109.8 109.2 0.6
C4H8O2 Ethyl acetate 108.1 109.6 -1.5
C4H8O2 Ethyl acetate 107.7 109.2 -1.5
CH3CH2CHO Propanal 106.8 111.6 -4.8
CH3CH2CHO Propanal 111.7 110.4 1.3
CH3CH2CHO Propanal 115.1 115.5 -0.4
CH3CH2CHO Propanal 111.9 106.9 5.0
CH3CH2CHO Propanal 110.3 110.7 -0.4
C7H8 Norbornadiene 127.8 128.0 -0.1
C7H8 Norbornadiene 117.7 117.9 -0.2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 112.1 111.8 0.3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 121.4 120.8 0.6
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.4 -0.6
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 110.6 0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 111.5 1.4
C5H5N Pyridine 120.7 120.7 -0.0
C6H10 cyclohexene 109.9 109.9 0.0
C6H10 cyclohexene 119.5 119.7 -0.2
C6H12 Cyclohexane 110.6 110.3 0.3
C6H12 Cyclohexane 108.8 109.1 -0.3
C4H4N2 Succinonitrile 107.9 110.3 -2.4
C6H14 Hexane 109.5 109.6 -0.1
C4H4S Thiophene 123.3 124.6 -1.3
C4H4S Thiophene 128.6 128.0 0.6
C4H4S Thiophene 124.3 123.1 1.2
C4H5N Pyrrole 128.2 125.9 2.3
C4H5N Pyrrole 130.8 131.0 -0.2
C4H5N Pyrrole 127.1 126.8 0.3
C3H2N2 Malononitrile 109.3 109.2 0.1
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.6 111.1 -0.5
C6H5Cl chlorobenzene 120.1 120.2 -0.1
C6H5Cl chlorobenzene 119.6 119.3 0.3
C6H5Cl chlorobenzene 119.3 120.0 -0.7
C2H2O2 Ethanedial 112.2 115.8 -3.6
C3H6O 2-Propen-1-ol 108.0 110.0 -2.0
C3H6O 2-Propen-1-ol 107.7 110.0 -2.3
C3H6O 2-Propen-1-ol 121.0 120.5 0.5
C3H6O 2-Propen-1-ol 119.8 121.3 -1.5
C3H6O 2-Propen-1-ol 122.0 121.5 0.5
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 110.9 2.3
C3H7SH 1-Propanethiol 110.2 109.4 0.8
C3H7SH 1-Propanethiol 110.2 109.4 0.8
C3H7SH 1-Propanethiol 110.6 108.3 2.3
C3H7SH 1-Propanethiol 107.9 110.4 -2.5
CH2CHCHO Acrolein 117.6 117.2 0.4
CH2CHCHO Acrolein 117.3 117.2 0.1
CH2CHCHO Acrolein 121.6 120.8 0.8
CH2CHCHO Acrolein 119.8 120.8 -1.0
CH2CHCHO Acrolein 118.5 122.0 -3.5
CH2CHCHO Acrolein 122.2 122.0 0.2
CH2CHCHO Acrolein 121.0 122.4 -1.4
CH2CHCHO Acrolein 122.4 122.4 0.0
CH2CHCHO Acrolein 115.5 115.4 0.1
CH2CHCHO Acrolein 114.7 115.4 -0.7
CH2CHCH2CH3 1-Butene 110.3 110.5 -0.2
CH2CHCH2CH3 1-Butene 117.1 116.4 0.7
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
C6H4Cl2 1,4-dichlorobenzene 120.0 120.3 -0.3
C6H5CN phenyl cyanide 120.0 119.6 0.4
C6H5CN phenyl cyanide 120.4 120.9 -0.5
HOCH2COOH Hydroxyacetic acid 108.8 108.3 0.5
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.4 -0.4
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.0 2.0
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.2 -0.2
CH3CHClCH3 Propane, 2-chloro- 109.7 109.3 0.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 109.9 0.0
CH3CH(CH3)CH3 Isobutane 109.4 108.1 1.3
C2H4O Ethylene oxide 119.1 119.5 -0.4
C3H6 Cyclopropane 117.9 117.9 0.0
CH3CH2SH ethanethiol 110.6 111.0 -0.4
CH3CH2SH ethanethiol 109.7 110.3 -0.6
CH3CH2SH ethanethiol 110.2 104.8 5.4
CH3CHO Acetaldehyde 117.5 115.7 1.8
CH3CH2NH2 Ethylamine 113.2 111.1 2.1
CH2CHF Ethene, fluoro- 129.2 126.8 2.4
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 120.9 118.9 2.0
C2H3Cl Ethene, chloro- 121.0 122.1 -1.1
C2H3Cl Ethene, chloro- 119.5 119.1 0.4
C2H3Cl Ethene, chloro- 123.8 123.3 0.5
CH3CCH propyne 110.6 110.7 -0.0
C3H8 Propane 109.5 109.5 0.1
C3H8 Propane 110.6 110.7 -0.1
C3H8 Propane 111.8 111.6 0.2
C2H5Br Ethyl bromide 110.0 109.1 0.9
C2H5Br Ethyl bromide 112.2 112.2 0.0
C2H4 Ethylene 121.2 121.5 -0.3
C2H6 Ethane 110.9 111.2 -0.3
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.4 0.0
C6H6 Benzene 120.0 120.0 -0.0
CH3COCH3 Acetone 110.5 109.8 0.7
CH3CSNH2 Ethanethioamide 113.8 110.0 3.8
CH3CONH2 Acetamide 109.8 108.7 1.1
C4H10O Ethoxy ethane 110.4 110.9 -0.5
C4H10O Ethoxy ethane 110.2 110.2 -0.0
C4H10O Ethoxy ethane 110.2 110.2 -0.0
C3H8O2 Propylene glycol 109.5 109.0 0.5
C3H4O Methylketene 113.7 116.2 -2.5
C4H5N Cyclopropanecarbonitrile 119.6 114.0 5.6
CHOCHCHCH3 2-Butenal 116.1 114.4 1.7
C6H8 Bicyclo[3.1.0]hex-2-ene 118.5 118.7 -0.2
C6H8 Bicyclo[3.1.0]hex-2-ene 121.4 120.5 0.9
C6H8 Bicyclo[3.1.0]hex-2-ene 128.9 125.5 3.4
C2H3CCH 1-Buten-3-yne 182.3 177.9 4.4
C2H3CCH 1-Buten-3-yne 121.7 119.6 2.1
C2H3CCH 1-Buten-3-yne 121.6 121.6 -0.0
C2H3CCH 1-Buten-3-yne 118.7 120.7 -2.0
C5H10 2-Pentene, (E)- 129.0 119.8 9.2
C8H8 cyclooctatetraene 115.6 116.1 -0.5
C8H8 cyclooctatetraene 117.7 117.8 -0.1
C4H5N (E)-2-Butenenitrile 109.5 111.4 -1.9
C5H10 2-Pentene, (Z)- 114.2 110.8 3.4
C5H10 2-Pentene, (Z)- 124.0 117.4 6.6
C5H8 1,4-Pentadiene 117.3 119.4 -2.1
C5H8 1,4-Pentadiene 123.2 121.5 1.7
C3H8O2 1,3-Propanediol 109.0 110.8 -1.8
CH3CCCH3 2-Butyne 110.7 110.8 -0.1
C5H12 Propane, 2,2-dimethyl- 112.2 110.8 1.4
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.0 3.1
C2H5N Aziridine 119.3 119.8 -0.5
C2H5N Aziridine 117.8 117.8 -0.1
C5H12 Pentane 110.4 111.5 -1.1
C2H8N2 Ethylenediamine 119.9 109.1 10.8
C3H3N acrylonitrile 121.7 121.4 0.3
C3H5Cl3 Propane, 1,2,3-trichloro- 107.0 110.5 -3.5
C3H5Cl3 Propane, 1,2,3-trichloro- 110.8 109.3 1.5
CHClCCl2 Trichloroethylene 120.6 120.5 0.1
CH2ClCHCl2 1,1,2-trichloroethane 101.0 111.1 -10.1
CH2ClCHClCH3 Propane, 1,2-dichloro- 110.0 109.5 0.5
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 109.6 -0.6
CH3CHClCH2CH3 Butane, 2-chloro- 110.6 110.4 0.2
CHOCH(CH3)CH3 Propanal, 2-methyl- 110.8 111.3 -0.5
C5H8 1,3-Butadiene, 2-methyl- 109.1 110.7 -1.6
C5H8 1,3-Butadiene, 2-methyl- 123.4 118.7 4.7
C5H8 1,3-Butadiene, 2-methyl- 124.3 121.2 3.1

MP2/6-31+G** for aHCC

Histogram of angle differences (in degrees) vs number of species


Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.

histogram chart 200
histogram chart 150 histogram chart
histogram chart 100 histogram chart
histogram chart 50 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-15 -10 -5 0 5 10 15 20 25 30 35 40 45
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -10.1
Most positive difference C3H3NO Isoxazole 21.2