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 113.8 110.4 3.4
C2H6 Ethane 110.9 111.3 -0.4
C2H4 Ethylene 121.2 121.7 -0.5
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 111.9 0.3
C2H5Br Ethyl bromide 110.0 109.5 0.5
C3H8 Propane 111.8 111.6 0.2
C3H8 Propane 110.6 111.0 -0.4
C3H8 Propane 109.5 109.4 0.1
CH3CCH propyne 110.6 110.7 -0.0
CH2CHF Ethene, fluoro- 120.9 119.8 1.1
CH2CHF Ethene, fluoro- 119.0 121.2 -2.2
CH2CHF Ethene, fluoro- 129.2 125.8 3.4
C2H5I Ethyl iodide 112.6 112.1 0.5
C2H5I Ethyl iodide 108.6 109.3 -0.7
C2H5I Ethyl iodide 110.8 111.4 -0.6
CH3CH2NH2 Ethylamine 113.2 111.5 1.7
CH3CN Acetonitrile 109.4 110.0 -0.6
CH3CHO Acetaldehyde 117.5 115.6 1.9
CH3CH2SH ethanethiol 110.2 104.9 5.3
CH3CH2SH ethanethiol 109.7 110.5 -0.8
CH3CH2SH ethanethiol 110.6 111.1 -0.5
C3H6 Cyclopropane 117.9 118.0 -0.1
C2H4O Ethylene oxide 119.1 119.5 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.9 110.0 -0.1
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.7 109.7 -0.0
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.0 2.0
CH2ClCHCl2 1,1,2-trichloroethane 101.0 111.0 -10.0
HOCH2COOH Hydroxyacetic acid 108.8 108.1 0.7
C6H5CN phenyl cyanide 120.4 120.8 -0.4
C6H5CN phenyl cyanide 120.0 119.7 0.4
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 114.7 115.3 -0.6
CH2CHCHO Acrolein 115.5 115.3 0.2
CH2CHCHO Acrolein 122.4 122.5 -0.1
CH2CHCHO Acrolein 121.0 122.5 -1.5
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 119.8 121.3 -1.5
CH2CHCHO Acrolein 121.6 121.3 0.3
CH2CHCHO Acrolein 117.3 116.4 0.9
CH2CHCHO Acrolein 117.6 116.4 1.2
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.4 0.8
C2H8N2 Ethylenediamine 119.9 109.2 10.7
C3H6O 2-Propen-1-ol 122.0 121.6 0.4
C3H6O 2-Propen-1-ol 119.8 121.7 -1.9
C3H6O 2-Propen-1-ol 121.0 120.6 0.4
C3H6O 2-Propen-1-ol 107.7 109.9 -2.2
C3H6O 2-Propen-1-ol 108.0 109.2 -1.2
C2H2O2 Ethanedial 112.2 115.1 -2.9
C6H5Cl chlorobenzene 119.3 119.9 -0.6
C6H5Cl chlorobenzene 119.6 119.4 0.2
C6H5Cl chlorobenzene 120.1 120.1 -0.0
C3H2N2 Malononitrile 109.3 109.2 0.1
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 130.9 -0.1
C4H5N Pyrrole 128.2 125.8 2.4
C6H10 cyclohexene 119.5 119.3 0.2
C6H10 cyclohexene 109.9 110.2 -0.3
C7H8 Norbornadiene 117.7 117.7 -0.1
C7H8 Norbornadiene 127.8 128.0 -0.1
CH3CH2CHO Propanal 110.3 110.9 -0.6
CH3CH2CHO Propanal 111.9 107.4 4.5
CH3CH2CHO Propanal 115.1 115.5 -0.4
CH3CH2CHO Propanal 111.7 110.7 1.0
CH3CH2CHO Propanal 106.8 111.5 -4.7
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
C4H8O2 Ethyl acetate 108.1 110.0 -1.9
C7H16 heptane 109.8 109.3 0.5
C8H8 cubane 125.3 125.3 -0.0
C4H8 cyclobutane 119.9 118.1 1.8
C4H8 cyclobutane 130.7 111.3 19.5
C4H4Se selenophene 122.9 122.8 0.1
C3H3NO Isoxazole 133.4 111.8 21.6
C2H2N2O Furazan 130.2 130.7 -0.5
C3H3NO Oxazole 129.1 129.2 -0.1
C3H3NO Oxazole 135.0 135.3 -0.3
C4H4N2 Pyrazine 120.0 120.8 -0.8
C2H5F fluoroethane 112.9 111.6 1.3
C2H5F fluoroethane 109.7 110.4 -0.7
C2H5F fluoroethane 110.4 110.4 0.0
C2HF3 Trifluoroethylene 124.0 123.1 0.9
C2H4S Thiirane 117.9 117.9 0.0
CH3CHFCH3 2-Fluoropropane 110.0 110.3 -0.3
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.7 -0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.2 0.0
C4H6O2 2,3-Butanedione 108.1 109.3 -1.2
CH(CN)3 tricyanomethane 106.6 107.9 -1.3
C6H5F Fluorobenzene 120.0 119.6 0.4
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 121.2 -0.3
CH2CO Ketene 118.7 119.5 -0.8
C6H6 Fulvene 124.7 124.4 0.2
C6H6 Fulvene 126.4 126.5 -0.1
C3H8O2 1,3-Propanediol 109.0 110.3 -1.3
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.3
CH3OC2H5 Ethane, methoxy- 110.5 110.7 -0.2
CH3OC2H5 Ethane, methoxy- 110.1 110.2 -0.1
CH2CHOH ethenol 129.1 122.6 6.5
CH2CHOH ethenol 121.7 122.4 -0.7
CH2CHOH ethenol 119.5 120.0 -0.5
C5H8 1,4-Pentadiene 123.2 121.6 1.6
C5H8 1,4-Pentadiene 117.3 119.6 -2.3
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.7 0.9
C2H4F2 1,2-difluoroethane 111.4 110.3 1.1
C2H4F2 1,2-difluoroethane 108.4 110.3 -1.9
C2H4F2 1,2-difluoroethane 111.3 110.0 1.3
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 121.7 120.2 1.5
C2H3CCH 1-Buten-3-yne 182.3 179.0 3.3
CH2ClCCCl 1,3-dichloropropyne 108.8 110.5 -1.7
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.5 -8.8
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 122.8 1.2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 125.0 4.2
C4H6O Furan, 2,5-dihydro- 134.8 126.9 7.9
C4H6S Thiophene, 2,5-dihydro- 121.8 123.4 -1.6
C3H5 Allyl radical 120.9 121.6 -0.7
C3H5 Allyl radical 117.7 117.7 -0.0
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 111.1 -0.3
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.8 -1.7
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.7 -3.5
C2H3 vinyl 137.3 136.9 0.4
C2H3 vinyl 121.5 121.6 -0.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.8 0.0
C3H4 cyclopropene 145.6 145.6 0.0
C3H4 cyclopropene 119.2 119.5 -0.3
H2CCCCH2 Butatriene 121.5 121.3 0.2
C5H6 Cyclopropylacetylene 109.5 115.0 -5.5
CH3CHS Thioacetaldehyde 119.4 115.0 4.4
CH3CHS Thioacetaldehyde 111.2 111.4 -0.2
CH3CHS Thioacetaldehyde 110.1 109.9 0.2
C5H6 Propellane 116.9 117.3 -0.4

CCD/6-311G* 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 -10.0
Most positive difference C3H3NO Isoxazole 21.6