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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.0 3.8
C2H6 Ethane 110.9 111.1 -0.2
C2H4 Ethylene 121.2 122.0 -0.8
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.9 -0.7
C2H5Br Ethyl bromide 110.0 109.6 0.4
C3H8 Propane 111.8 111.3 0.5
C3H8 Propane 110.6 110.8 -0.2
C3H8 Propane 109.5 109.4 0.2
CH3CCH propyne 110.6 110.9 -0.3
CH2CHF Ethene, fluoro- 120.9 120.1 0.8
CH2CHF Ethene, fluoro- 119.0 121.8 -2.8
CH2CHF Ethene, fluoro- 129.2 127.5 1.7
CH3CH2NH2 Ethylamine 113.2 111.2 2.0
CH3CN Acetonitrile 109.4 110.3 -0.9
CH3CHO Acetaldehyde 117.5 116.1 1.4
CH3CH2SH ethanethiol 110.2 103.7 6.5
CH3CH2SH ethanethiol 109.7 110.0 -0.3
CH3CH2SH ethanethiol 110.6 111.3 -0.7
C3H6 Cyclopropane 117.9 118.3 -0.4
C2H4O Ethylene oxide 119.1 119.7 -0.7
CH3CHClCH3 Propane, 2-chloro- 109.9 111.3 -1.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.3 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.7 109.1 0.6
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.2 1.8
HOCH2COOH Hydroxyacetic acid 108.8 109.0 -0.2
C6H5CN phenyl cyanide 120.4 120.5 -0.2
C6H5CN phenyl cyanide 120.0 119.7 0.3
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
CH2CHCH2CH3 1-Butene 117.1 115.6 1.5
CH2CHCH2CH3 1-Butene 110.3 110.5 -0.2
CH2CHCHO Acrolein 114.7 116.1 -1.4
CH2CHCHO Acrolein 115.5 116.1 -0.6
CH2CHCHO Acrolein 122.4 122.1 0.3
CH2CHCHO Acrolein 121.0 122.1 -1.1
CH2CHCHO Acrolein 122.2 122.3 -0.1
CH2CHCHO Acrolein 118.5 122.3 -3.8
CH2CHCHO Acrolein 119.8 121.6 -1.8
CH2CHCHO Acrolein 121.6 121.6 -0.0
CH2CHCHO Acrolein 117.3 116.5 0.8
CH2CHCHO Acrolein 117.6 116.5 1.1
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.2 1.0
C2H8N2 Ethylenediamine 119.9 109.1 10.8
C3H6O 2-Propen-1-ol 122.0 121.9 0.1
C3H6O 2-Propen-1-ol 119.8 122.0 -2.2
C3H6O 2-Propen-1-ol 121.0 120.9 0.1
C3H6O 2-Propen-1-ol 107.7 110.4 -2.7
C3H6O 2-Propen-1-ol 108.0 110.4 -2.4
C2H2O2 Ethanedial 112.2 116.3 -4.1
C6H5Cl chlorobenzene 119.3 120.2 -0.9
C6H5Cl chlorobenzene 119.6 119.5 0.1
C6H5Cl chlorobenzene 120.1 120.1 0.0
C3H2N2 Malononitrile 109.3 109.2 0.1
C4H5N Pyrrole 127.1 126.5 0.6
C4H5N Pyrrole 130.8 130.9 -0.1
C4H5N Pyrrole 128.2 126.0 2.2
C6H10 cyclohexene 119.5 119.7 -0.2
C6H10 cyclohexene 109.9 110.2 -0.3
C7H8 Norbornadiene 117.7 118.0 -0.3
C7H8 Norbornadiene 127.8 128.3 -0.5
CH3CH2CHO Propanal 110.3 110.8 -0.5
CH3CH2CHO Propanal 111.9 107.7 4.2
CH3CH2CHO Propanal 115.1 115.9 -0.8
CH3CH2CHO Propanal 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 110.9 -4.1
C4H8O2 Ethyl acetate 107.7 109.3 -1.6
C4H8O2 Ethyl acetate 108.1 110.0 -1.9
C4H8 cyclobutane 119.9 117.8 2.1
C4H8 cyclobutane 130.7 111.5 19.2
C4H4Se selenophene 122.9 122.4 0.5
C3H3NO Isoxazole 133.4 112.7 20.7
C2H2N2O Furazan 130.2 128.7 1.4
C3H3NO Oxazole 129.1 129.1 -0.0
C3H3NO Oxazole 135.0 135.4 -0.4
C4H4N2 Pyrazine 120.0 121.6 -1.6
C2HF3 Trifluoroethylene 124.0 124.6 -0.6
C2H4S Thiirane 117.9 118.7 -0.8
CH3CHFCH3 2-Fluoropropane 110.0 110.3 -0.3
CH3CHFCH3 2-Fluoropropane 109.5 110.0 -0.5
CH3CHFCH3 2-Fluoropropane 110.5 110.4 0.0
CH3CHFCH3 2-Fluoropropane 110.2 111.0 -0.8
C4H6O2 2,3-Butanedione 108.1 109.1 -1.0
CH(CN)3 tricyanomethane 106.6 107.6 -1.0
C6H5F Fluorobenzene 120.0 120.0 0.0
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 121.7 -0.8
CH2CO Ketene 118.7 120.3 -1.5
C3H8O2 1,3-Propanediol 109.0 110.8 -1.8
CH3OC2H5 Ethane, methoxy- 110.3 111.2 -1.0
CH3OC2H5 Ethane, methoxy- 110.5 110.6 -0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.1 0.1
CH2CHOH ethenol 129.1 124.0 5.1
CH2CHOH ethenol 121.7 122.8 -1.1
CH2CHOH ethenol 119.5 120.4 -0.9
C5H8 1,4-Pentadiene 123.2 122.0 1.2
C5H8 1,4-Pentadiene 117.3 119.8 -2.5
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 111.1 0.5
C2H4F2 1,2-difluoroethane 111.4 111.7 -0.3
C2H4F2 1,2-difluoroethane 108.4 110.2 -1.8
C2H4F2 1,2-difluoroethane 111.3 108.2 3.1
C2H3CCH 1-Buten-3-yne 118.7 121.1 -2.4
C2H3CCH 1-Buten-3-yne 121.6 122.1 -0.5
C2H3CCH 1-Buten-3-yne 121.7 119.8 1.9
C2H3CCH 1-Buten-3-yne 182.3 179.4 2.9
CH2ClCCCl 1,3-dichloropropyne 108.8 112.2 -3.4
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.4 -8.7
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 124.2 -0.2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 127.0 2.2
C4H6O Furan, 2,5-dihydro- 134.8 126.5 8.3
C4H6S Thiophene, 2,5-dihydro- 121.8 123.2 -1.4
C3H5 Allyl radical 120.9 121.8 -0.9
C3H5 Allyl radical 117.7 117.6 0.1
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.6 0.2
C2H2ClF 1-chloro-1-fluoroethylene 119.2 121.2 -2.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.5 -3.3
C2H3 vinyl 137.3 136.5 0.8
C2H3 vinyl 121.5 122.5 -1.0
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.4 0.5
C3H4 cyclopropene 145.6 145.8 -0.3
C3H4 cyclopropene 119.2 119.6 -0.4
H2CCCCH2 Butatriene 121.5 121.8 -0.3
CH3CHS Thioacetaldehyde 119.4 115.7 3.7
CH3CHS Thioacetaldehyde 111.2 111.2 -0.0
CH3CHS Thioacetaldehyde 110.1 110.1 0.1
C5H6 Propellane 116.9 117.2 -0.3

CISD/6-31G for aHCC

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


Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.

histogram chart 120
histogram chart 100 histogram chart
histogram chart 80 histogram chart
histogram chart 60 histogram chart
histogram chart 40 histogram chart
histogram chart 20 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-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 -8.7
Most positive difference C3H3NO Isoxazole 20.7