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
C3H6O 2-Propen-1-ol 122.0 121.8 0.2
C3H6O 2-Propen-1-ol 119.8 121.6 -1.8
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
C4H6 Methylenecyclopropane 122.9 121.4 1.4
C3H4 cyclopropene 119.2 119.7 -0.4
C3H4 cyclopropene 145.6 145.7 -0.1
C3H4 cyclopropene 149.9 149.9 -0.0
HCCF Fluoroacetylene 180.0 180.0 0.0
C2H3 vinyl 121.5 121.9 -0.4
C2H3 vinyl 137.3 136.9 0.4
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.3 -3.1
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.7 -1.6
CH3CH2O Ethoxy radical 110.8 110.8 -0.0
C2H Ethynyl radical 180.0 180.0 0.0
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 125.7 3.5
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 123.5 0.5
CH2ClCCCl 1,3-dichloropropyne 108.8 110.9 -2.1
C4H6 Cyclobutene 114.5 115.9 -1.4
C4H6 Cyclobutene 133.5 133.7 -0.2
C2H4F2 1,2-difluoroethane 111.3 110.3 1.0
C2H4F2 1,2-difluoroethane 108.4 110.3 -1.9
C2H4F2 1,2-difluoroethane 111.4 109.5 1.9
CH3COF Acetyl fluoride 110.4 109.5 0.9
CH2CHOH ethenol 119.5 120.1 -0.6
CH2CHOH ethenol 121.7 122.4 -0.7
CH2CHOH ethenol 129.1 122.9 6.2
CH3OC2H5 Ethane, methoxy- 110.1 110.1 -0.0
CH3OC2H5 Ethane, methoxy- 110.5 110.6 -0.1
CH3OC2H5 Ethane, methoxy- 110.3 110.8 -0.6
C6H6 Fulvene 126.4 126.6 -0.2
C6H6 Fulvene 124.7 124.5 0.2
CH2CO Ketene 118.7 119.7 -1.0
CH2CCH2 allene 120.9 121.5 -0.6
C6H5F Fluorobenzene 119.9 120.1 -0.2
C6H5F Fluorobenzene 120.0 119.7 0.3
CH2FCH2CH3 1-Fluoropropane 111.0 111.2 -0.2
CH2FCH2CH3 1-Fluoropropane 111.4 110.9 0.5
CH2FCH2CH3 1-Fluoropropane 110.4 110.5 -0.1
CH2FCH2CH3 1-Fluoropropane 109.0 108.4 0.6
CH2FCH2CH3 1-Fluoropropane 111.6 111.3 0.3
C4H6O2 2,3-Butanedione 108.1 109.3 -1.2
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH3CHFCH3 2-Fluoropropane 110.5 110.6 -0.2
CH3CHFCH3 2-Fluoropropane 109.5 109.8 -0.3
CH3CHFCH3 2-Fluoropropane 110.0 110.2 -0.2
C2H4S Thiirane 117.9 118.1 -0.2
C2HF3 Trifluoroethylene 124.0 123.9 0.1
C2H5F fluoroethane 110.4 110.2 0.2
C2H5F fluoroethane 109.7 110.4 -0.7
C2H5F fluoroethane 112.9 111.7 1.2
C3H3NO Oxazole 135.0 135.7 -0.7
C3H3NO Oxazole 129.1 129.1 0.0
C2H2N2O Furazan 130.2 130.0 0.1
C4H4Se selenophene 122.9 122.8 0.1
C4H8 cyclobutane 130.7 111.1 19.6
C4H8 cyclobutane 119.9 118.3 1.6
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.4 2.8
C2H5N Aziridine 119.3 119.9 -0.6
C2H5N Aziridine 117.8 118.1 -0.4
C7H16 heptane 109.8 109.3 0.5
C4H8O2 Ethyl acetate 108.1 109.9 -1.8
C4H8O2 Ethyl acetate 107.7 109.3 -1.6
CH3CH2CHO Propanal 106.8 111.6 -4.8
CH3CH2CHO Propanal 111.7 110.8 0.9
CH3CH2CHO Propanal 115.1 115.3 -0.2
CH3CH2CHO Propanal 111.9 107.4 4.5
CH3CH2CHO Propanal 110.3 110.7 -0.4
C3H2N2 Malononitrile 109.3 109.3 -0.0
C2H2O2 Ethanedial 112.2 115.1 -2.9
C2H8N2 Ethylenediamine 119.9 109.2 10.7
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 111.1 2.1
CH2CHCHO Acrolein 117.6 116.8 0.8
CH2CHCHO Acrolein 117.3 116.8 0.5
CH2CHCHO Acrolein 121.6 121.1 0.5
CH2CHCHO Acrolein 119.8 121.1 -1.3
CH2CHCHO Acrolein 118.5 122.3 -3.8
CH2CHCHO Acrolein 122.2 122.3 -0.1
CH2CHCHO Acrolein 121.0 122.5 -1.5
CH2CHCHO Acrolein 122.4 122.5 -0.1
CH2CHCHO Acrolein 115.5 115.0 0.5
CH2CHCHO Acrolein 114.7 115.0 -0.3
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
CH2CHCH2CH3 1-Butene 117.1 116.0 1.1
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
C6H4Cl2 1,4-dichlorobenzene 120.0 120.3 -0.3
HOCH2COOH Hydroxyacetic acid 108.8 108.3 0.5
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.8 -0.8
CH3CHF2 Ethane, 1,1-difluoro- 111.0 108.6 2.4
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.5 -0.5
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.1 -0.2
C2H4O Ethylene oxide 119.1 119.7 -0.6
C3H6 Cyclopropane 117.9 118.1 -0.2
CH3CH2SH ethanethiol 110.6 111.0 -0.4
CH3CH2SH ethanethiol 109.7 110.3 -0.6
CH3CH2SH ethanethiol 110.2 104.7 5.5
CH3CHO Acetaldehyde 117.5 115.2 2.3
CH3CN Acetonitrile 109.4 110.0 -0.6
CH3CH2NH2 Ethylamine 113.2 111.6 1.6
CH2CHF Ethene, fluoro- 129.2 126.2 3.0
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 120.9 119.6 1.3
C2H3Cl Ethene, chloro- 121.0 122.2 -1.2
C2H3Cl Ethene, chloro- 119.5 119.6 -0.1
C2H3Cl Ethene, chloro- 123.8 123.8 -0.0
CH3CH2Cl Ethyl chloride 111.8 111.6 0.3
CH3CH2Cl Ethyl chloride 109.3 109.5 -0.2
CH3CH2Cl Ethyl chloride 110.5 110.9 -0.3
CH3CCH propyne 110.6 110.8 -0.2
C3H8 Propane 109.5 109.5 0.1
C3H8 Propane 110.6 110.8 -0.2
C3H8 Propane 111.8 111.5 0.3
C2H5Br Ethyl bromide 110.0 109.4 0.6
C2H5Br Ethyl bromide 112.2 112.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
C2H4 Ethylene 121.2 121.8 -0.6
C2H6 Ethane 110.9 111.2 -0.3
CH3COCH3 Acetone 110.5 109.5 1.0
CH3CSNH2 Ethanethioamide 113.8 110.1 3.7
C5H6 Propellane 116.9 117.3 -0.4
H2CCCCH2 Butatriene 121.5 121.5 -0.0
C3H5 Allyl radical 117.7 117.8 -0.1
C3H5 Allyl radical 120.9 121.8 -0.9
C5H8 1,4-Pentadiene 117.3 119.6 -2.3
C5H8 1,4-Pentadiene 123.2 121.8 1.4
CH2ClCHCl2 1,1,2-trichloroethane 101.0 111.3 -10.3

MP4/6-31G* 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 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
-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 -10.3
Most positive difference C4H8 cyclobutane 19.6