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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CONH2 Acetamide 109.8 108.8 1.0
CH3CSNH2 Ethanethioamide 113.8 110.2 3.6
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.5 -0.3
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.2 -0.0
C2H5Br Ethyl bromide 110.0 109.5 0.5
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 109.5 109.5 0.1
CH3CCH propyne 110.6 110.6 0.0
CH3CH2Cl Ethyl chloride 110.5 110.8 -0.3
CH3CH2Cl Ethyl chloride 109.3 109.4 -0.1
CH3CH2Cl Ethyl chloride 111.8 111.8 0.0
C2H3Cl Ethene, chloro- 123.8 123.9 -0.1
C2H3Cl Ethene, chloro- 119.5 119.5 0.0
C2H3Cl Ethene, chloro- 121.0 122.3 -1.3
CH2CHF Ethene, fluoro- 120.9 119.1 1.8
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 125.5 3.7
CH3CH2NH2 Ethylamine 113.2 111.7 1.5
CH3CN Acetonitrile 109.4 109.9 -0.4
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 104.4 5.8
CH3CH2SH ethanethiol 109.7 110.5 -0.8
CH3CH2SH ethanethiol 110.6 110.8 -0.2
C3H6 Cyclopropane 117.9 117.9 0.0
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH3CH(CH3)CH3 Isobutane 109.4 108.1 1.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.4 -0.5
CH3CHClCH3 Propane, 2-chloro- 110.9 111.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH2CCl2 Ethene, 1,1-dichloro- 120.0 119.5 0.5
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.2 1.8
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.3 -0.3
HOCH2COOH Hydroxyacetic acid 108.8 108.0 0.8
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.1 1.0
CH2CHCH2CH3 1-Butene 110.3 110.7 -0.4
CH2CHCHO Acrolein 114.7 114.7 -0.0
CH2CHCHO Acrolein 115.5 114.7 0.8
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 119.8 120.7 -0.9
CH2CHCHO Acrolein 121.6 120.7 0.9
CH2CHCHO Acrolein 117.3 116.9 0.4
CH2CHCHO Acrolein 117.6 116.9 0.7
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.3 0.9
C3H3N acrylonitrile 121.7 121.9 -0.2
C3H6O 2-Propen-1-ol 122.0 121.5 0.5
C3H6O 2-Propen-1-ol 119.8 121.3 -1.5
C3H6O 2-Propen-1-ol 121.0 120.5 0.5
C3H6O 2-Propen-1-ol 107.7 109.6 -1.9
C3H6O 2-Propen-1-ol 108.0 109.2 -1.2
C2H2O2 Ethanedial 112.2 115.0 -2.8
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 130.9 -0.1
C4H5N Pyrrole 128.2 125.7 2.5
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 110.9 2.0
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 110.7 -0.0
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.5 -0.8
CH3CH2CHO Propanal 110.3 111.1 -0.8
CH3CH2CHO Propanal 111.9 107.4 4.5
CH3CH2CHO Propanal 115.1 116.3 -1.2
CH3CH2CHO Propanal 111.7 110.8 0.9
CH3CH2CHO Propanal 106.8 111.3 -4.5
C4H8O2 Ethyl acetate 107.7 109.5 -1.8
C4H8O2 Ethyl acetate 108.1 109.8 -1.7
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.2 3.0
C4H8 cyclobutane 119.9 118.2 1.7
C4H8 cyclobutane 130.7 111.0 19.7
C4H4Se selenophene 122.9 122.8 0.1
C3H3NO Isoxazole 133.4 112.1 21.3
C2H2N2O Furazan 130.2 130.3 -0.1
C3H3NO Oxazole 129.1 129.0 0.1
C3H3NO Oxazole 135.0 135.1 -0.1
C2H5F fluoroethane 112.9 110.6 2.3
C2H5F fluoroethane 109.7 109.7 -0.0
C2H5F fluoroethane 110.4 110.8 -0.4
C2H4S Thiirane 117.9 118.1 -0.2
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.3 0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.2 0.0
CH(CN)3 tricyanomethane 106.6 107.8 -1.2
CH2CCH2 allene 120.9 120.9 -0.0
CH2CO Ketene 118.7 119.1 -0.3
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.3
CH3OC2H5 Ethane, methoxy- 110.5 110.4 0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.3 -0.2
CH3COF Acetyl fluoride 110.4 109.7 0.7
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.6 1.0
C2H4F2 1,2-difluoroethane 111.4 110.4 1.0
C2H4F2 1,2-difluoroethane 108.4 110.4 -2.0
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
C2H3CCH 1-Buten-3-yne 118.7 120.8 -2.1
C2H3CCH 1-Buten-3-yne 121.6 121.7 -0.1
C2H3CCH 1-Buten-3-yne 121.7 120.3 1.4
C2H3CCH 1-Buten-3-yne 182.3 179.4 2.9
C4H6 Cyclobutene 133.5 133.5 0.0
C4H6 Cyclobutene 114.5 115.8 -1.3
CH2ClCCCl 1,3-dichloropropyne 108.8 110.9 -2.1
C3H5 Allyl radical 120.9 121.4 -0.5
C3H5 Allyl radical 117.7 117.9 -0.2
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.7 0.1
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.3 -1.1
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.7 -3.5
C2H3 vinyl 137.3 137.0 0.3
C2H3 vinyl 121.5 121.4 0.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.9 -0.1
C3H4 cyclopropene 145.6 145.5 0.1
C3H4 cyclopropene 119.2 119.4 -0.2
C4H6 Methylenecyclopropane 122.9 120.1 2.8
CH3CHS Thioacetaldehyde 119.4 115.1 4.3
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 110.1 109.7 0.4
C5H6 Propellane 116.9 117.1 -0.2

CCSD/cc-pVTZ for aHCC

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


Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 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
-5 0 5 10 15 20 25 30 35 40 45 50 55
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -4.5
Most positive difference C3H3NO Isoxazole 21.3