return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.0 3.8
C6H6 Benzene 120.0 120.0 0.0
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.4 0.1
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.8 -0.6
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.6 -0.4
C2H5Br Ethyl bromide 110.0 109.4 0.6
CH3CCH propyne 110.6 110.7 -0.1
CH3CH2Cl Ethyl chloride 110.5 110.9 -0.3
CH3CH2Cl Ethyl chloride 109.3 109.5 -0.2
CH3CH2Cl Ethyl chloride 111.8 111.6 0.2
C2H3Cl Ethene, chloro- 123.8 123.9 -0.1
C2H3Cl Ethene, chloro- 119.5 119.7 -0.2
C2H3Cl Ethene, chloro- 121.0 122.2 -1.2
CH2CHF Ethene, fluoro- 120.9 119.7 1.2
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 126.2 3.0
CH3CH2NH2 Ethylamine 113.2 111.5 1.7
CH3CN Acetonitrile 109.4 110.0 -0.5
CH3CH2SH ethanethiol 110.2 104.8 5.4
CH3CH2SH ethanethiol 109.7 110.3 -0.6
CH3CH2SH ethanethiol 110.6 111.0 -0.4
C3H6 Cyclopropane 117.9 118.1 -0.2
C2H4O Ethylene oxide 119.1 119.7 -0.6
CH3CH(CH3)CH3 Isobutane 109.4 108.0 1.4
CH3CHClCH3 Propane, 2-chloro- 109.9 110.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.5 -0.5
CH3CHF2 Ethane, 1,1-difluoro- 111.0 108.6 2.4
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.8 -0.8
CH2ClCHCl2 1,1,2-trichloroethane 101.0 111.3 -10.3
CHClCCl2 Trichloroethylene 120.6 120.8 -0.2
HOCH2COOH Hydroxyacetic acid 108.8 108.3 0.5
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.0 1.1
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
CH2CHCHO Acrolein 114.7 115.2 -0.5
CH2CHCHO Acrolein 115.5 115.2 0.3
CH2CHCHO Acrolein 122.4 122.5 -0.1
CH2CHCHO Acrolein 121.0 122.5 -1.5
CH2CHCHO Acrolein 122.2 122.3 -0.1
CH2CHCHO Acrolein 118.5 122.3 -3.8
CH2CHCHO Acrolein 119.8 121.2 -1.4
CH2CHCHO Acrolein 121.6 121.2 0.4
CH2CHCHO Acrolein 117.3 116.7 0.6
CH2CHCHO Acrolein 117.6 116.7 0.9
C3H3N acrylonitrile 121.7 121.7 -0.0
C2H8N2 Ethylenediamine 119.9 109.3 10.6
C3H6O 2-Propen-1-ol 122.0 121.8 0.2
C3H6O 2-Propen-1-ol 119.8 121.7 -1.9
C3H6O 2-Propen-1-ol 121.0 120.7 0.3
C3H6O 2-Propen-1-ol 107.7 109.9 -2.2
C3H6O 2-Propen-1-ol 108.0 109.7 -1.7
C2H2O2 Ethanedial 112.2 115.4 -3.2
C3H2N2 Malononitrile 109.3 109.3 0.0
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 111.5 1.4
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 110.8 -0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.7 -1.0
C7H8 Norbornadiene 117.7 117.8 -0.2
C7H8 Norbornadiene 127.8 128.1 -0.2
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 107.5 4.4
CH3CH2CHO Propanal 115.1 115.5 -0.4
CH3CH2CHO Propanal 111.7 110.7 1.0
CH3CH2CHO Propanal 106.8 111.6 -4.8
C4H8O2 Ethyl acetate 107.7 109.3 -1.6
C4H8O2 Ethyl acetate 108.1 109.9 -1.8
C2H5N Aziridine 117.8 118.1 -0.4
C2H5N Aziridine 119.3 119.9 -0.6
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.4 2.8
C4H8 cyclobutane 119.9 118.2 1.7
C4H8 cyclobutane 130.7 111.2 19.6
C4H4Se selenophene 122.9 122.7 0.2
C3H3NO Isoxazole 133.4 112.6 20.8
C2H2N2O Furazan 130.2 129.9 0.2
C3H3NO Oxazole 129.1 129.1 -0.0
C3H3NO Oxazole 135.0 135.4 -0.4
C2H5F fluoroethane 112.9 111.7 1.2
C2H5F fluoroethane 109.7 110.4 -0.7
C2H5F fluoroethane 110.4 110.2 0.2
C2HF3 Trifluoroethylene 124.0 123.9 0.1
C2H4S Thiirane 117.9 118.1 -0.2
CH3CHFCH3 2-Fluoropropane 110.0 110.2 -0.2
CH3CHFCH3 2-Fluoropropane 109.5 109.8 -0.4
CH3CHFCH3 2-Fluoropropane 110.5 110.6 -0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.2 2.8
CH(CN)3 tricyanomethane 106.6 108.0 -1.4
CH2CCH2 allene 120.9 121.4 -0.5
CH2CO Ketene 118.7 119.7 -0.9
C6H6 Fulvene 124.7 124.4 0.3
C6H6 Fulvene 126.4 126.6 -0.2
CH3OC2H5 Ethane, methoxy- 110.3 110.8 -0.5
CH3OC2H5 Ethane, methoxy- 110.5 110.6 -0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.1 -0.0
CH3COF Acetyl fluoride 110.4 109.6 0.8
C2H4F2 1,2-difluoroethane 111.4 109.5 1.9
C2H4F2 1,2-difluoroethane 108.4 110.4 -2.0
C2H4F2 1,2-difluoroethane 111.3 110.3 1.0
C2H3CCH 1-Buten-3-yne 118.7 121.7 -3.0
C2H3CCH 1-Buten-3-yne 121.6 120.9 0.7
C2H3CCH 1-Buten-3-yne 121.7 120.1 1.6
C2H3CCH 1-Buten-3-yne 182.3 178.2 4.1
C4H6 Cyclobutene 133.5 133.7 -0.2
C4H6 Cyclobutene 114.5 115.8 -1.3
CH2ClCCCl 1,3-dichloropropyne 108.8 110.8 -2.0
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 123.6 0.4
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 125.7 3.5
C3H5 Allyl radical 120.9 121.7 -0.8
C3H5 Allyl radical 117.7 117.8 -0.1
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 111.0 -0.2
C2H3 vinyl 137.3 136.1 1.2
C2H3 vinyl 121.5 121.9 -0.4
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.9 -0.0
C3H4 cyclopropene 145.6 145.7 -0.1
C3H4 cyclopropene 119.2 119.7 -0.5
H2CCCCH2 Butatriene 121.5 121.5 -0.0
C5H6 Propellane 116.9 117.3 -0.4
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.3 -3.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.8 -1.6
C5H8 1,4-Pentadiene 117.3 119.7 -2.4
C5H8 1,4-Pentadiene 123.2 121.8 1.4
C3H8O2 1,3-Propanediol 109.0 22.7 86.3
C8H8 cubane 125.3 125.3 -0.0
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.5 0.7
C6H5CN phenyl cyanide 120.0 119.7 0.3
C6H5CN phenyl cyanide 120.4 120.8 -0.5
CH3CHO Acetaldehyde 117.5 115.5 2.0

CCSD(T)/6-31G* for aHCC

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


Differences greater than 100 are in the 100 bin. Differences less than -20 are in the -20 bin.

histogram chart 140
histogram chart 120 histogram chart
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
-20 -10 0 10 20 30 40 50 60 70 80 90 100
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -10.3
Most positive difference C3H8O2 1,3-Propanediol 86.3