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
C3H8O2 Propylene glycol 109.5 109.9 -0.4
C4H10O Ethoxy ethane 110.2 110.7 -0.5
C4H10O Ethoxy ethane 110.2 110.3 -0.1
C4H10O Ethoxy ethane 110.4 111.0 -0.6
CH3CONH2 Acetamide 109.8 108.8 1.0
CH3CSNH2 Ethanethioamide 113.8 110.0 3.8
CH3COCH3 Acetone 110.5 109.9 0.6
C6H6 Benzene 120.0 120.0 -0.0
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.8 -0.3
C2H6 Ethane 110.9 111.3 -0.4
C2H4 Ethylene 121.2 122.0 -0.8
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 113.4 -1.2
C2H5Br Ethyl bromide 110.0 109.6 0.4
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 111.0 -0.4
C3H8 Propane 109.5 109.4 0.1
CH3CCH propyne 110.6 111.4 -0.7
CH3CH2Cl Ethyl chloride 110.5 111.4 -0.8
CH3CH2Cl Ethyl chloride 109.3 109.2 0.1
CH3CH2Cl Ethyl chloride 111.8 113.2 -1.4
C2H3Cl Ethene, chloro- 123.8 126.4 -2.6
C2H3Cl Ethene, chloro- 119.5 119.5 -0.0
C2H3Cl Ethene, chloro- 121.0 122.8 -1.8
CH2CHF Ethene, fluoro- 120.9 120.0 0.9
CH2CHF Ethene, fluoro- 119.0 121.8 -2.8
CH2CHF Ethene, fluoro- 129.2 126.9 2.3
CH3CH2NH2 Ethylamine 113.2 111.4 1.8
CH3CN Acetonitrile 109.4 110.6 -1.2
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 103.2 7.0
CH3CH2SH ethanethiol 109.7 110.1 -0.4
CH3CH2SH ethanethiol 110.6 111.4 -0.8
C3H6 Cyclopropane 117.9 118.3 -0.4
C2H4O Ethylene oxide 119.1 119.7 -0.6
CH3CH(CH3)CH3 Isobutane 109.4 107.8 1.6
CH3CHClCH3 Propane, 2-chloro- 109.9 111.6 -1.7
CH3CHClCH3 Propane, 2-chloro- 110.9 111.5 -0.6
CH3CHClCH3 Propane, 2-chloro- 109.7 109.2 0.5
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.8 -0.8
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.5 1.5
CH2CF2 Ethene, 1,1-difluoro- 119.0 120.3 -1.3
C5H8 1,3-Butadiene, 2-methyl- 124.3 121.6 2.7
C5H8 1,3-Butadiene, 2-methyl- 123.4 118.9 4.5
C5H8 1,3-Butadiene, 2-methyl- 109.1 111.2 -2.1
CHOCH(CH3)CH3 Propanal, 2-methyl- 110.8 111.4 -0.6
CH3CHClCH2CH3 Butane, 2-chloro- 110.6 111.0 -0.4
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 109.2 -0.2
CH2ClCHClCH3 Propane, 1,2-dichloro- 110.0 111.1 -1.1
CH2ClCHCl2 1,1,2-trichloroethane 101.0 114.1 -13.1
CHClCCl2 Trichloroethylene 120.6 122.6 -2.0
HOCH2COOH Hydroxyacetic acid 108.8 108.9 -0.1
C3H5Cl3 Propane, 1,2,3-trichloro- 110.8 111.1 -0.3
C3H5Cl3 Propane, 1,2,3-trichloro- 107.0 112.3 -5.3
C6H5CN phenyl cyanide 120.4 120.6 -0.2
C6H5CN phenyl cyanide 120.0 119.7 0.3
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 115.4 1.7
CH2CHCH2CH3 1-Butene 110.3 110.8 -0.5
CH2CHCHO Acrolein 114.7 115.3 -0.6
CH2CHCHO Acrolein 115.5 115.3 0.2
CH2CHCHO Acrolein 122.4 122.1 0.3
CH2CHCHO Acrolein 121.0 122.1 -1.1
CH2CHCHO Acrolein 122.2 122.4 -0.2
CH2CHCHO Acrolein 118.5 122.4 -3.9
CH2CHCHO Acrolein 119.8 121.3 -1.5
CH2CHCHO Acrolein 121.6 121.3 0.3
CH2CHCHO Acrolein 117.3 116.5 0.8
CH2CHCHO Acrolein 117.6 116.5 1.1
C3H7SH 1-Propanethiol 107.9 109.8 -1.9
C3H7SH 1-Propanethiol 110.6 109.4 1.2
C3H7SH 1-Propanethiol 110.2 111.1 -0.9
C3H7SH 1-Propanethiol 110.2 111.1 -0.9
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.9 0.3
C3H3N acrylonitrile 121.7 120.7 1.0
C2H8N2 Ethylenediamine 119.9 108.9 11.0
C3H6O 2-Propen-1-ol 122.0 121.9 0.1
C3H6O 2-Propen-1-ol 119.8 121.9 -2.1
C3H6O 2-Propen-1-ol 121.0 120.7 0.3
C3H6O 2-Propen-1-ol 107.7 110.5 -2.8
C3H6O 2-Propen-1-ol 108.0 109.9 -1.9
C2H2O2 Ethanedial 112.2 115.5 -3.3
C4H2O3 Maleic Anhydride 129.7 129.0 0.7
C6H5CH3 toluene 119.9 119.3 0.5
C6H5CH3 toluene 119.9 119.8 0.1
C6H5Cl chlorobenzene 119.3 120.4 -1.1
C6H5Cl chlorobenzene 119.6 119.4 0.2
C6H5Cl chlorobenzene 120.1 120.1 0.0
C5H12 Pentane 110.4 111.5 -1.1
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.6 112.9 -2.3
C3H2N2 Malononitrile 109.3 109.2 0.1
C4H5N Pyrrole 127.1 126.5 0.6
C4H5N Pyrrole 130.8 131.0 -0.2
C4H5N Pyrrole 128.2 125.9 2.3
C4H4O Furan 127.9 126.4 1.5
C4H4O Furan 133.4 134.6 -1.2
C4H4O Furan 126.0 126.6 -0.6
C4H4S Thiophene 124.3 122.9 1.4
C4H4S Thiophene 128.6 129.3 -0.7
C4H4S Thiophene 123.3 123.4 -0.1
C6H14 Hexane 109.5 109.5 -0.0
C4H4N2 Succinonitrile 107.9 109.8 -1.9
C6H12 Cyclohexane 108.8 109.1 -0.3
C6H12 Cyclohexane 110.6 110.2 0.4
C6H10 cyclohexene 119.5 119.6 -0.1
C6H10 cyclohexene 109.9 110.2 -0.3
C5H5N Pyridine 120.7 120.6 0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 111.8 1.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 111.0 -0.3
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.8 -1.1
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 121.4 121.1 0.3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 112.1 112.4 -0.3
C7H8 Norbornadiene 117.7 117.9 -0.3
C7H8 Norbornadiene 127.8 128.4 -0.5
CH3CH2CHO Propanal 110.3 110.9 -0.6
CH3CH2CHO Propanal 111.9 107.4 4.5
CH3CH2CHO Propanal 115.1 115.3 -0.2
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 108.1 109.9 -1.8
C7H16 heptane 109.8 109.3 0.5
C2H5N Aziridine 117.8 117.8 -0.0
C2H5N Aziridine 119.3 120.2 -0.9
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 122.1 1.1
C5H8 Spiropentane 118.7 118.8 -0.1
C5H8 Spiropentane 118.3 117.9 0.4
C8H8 cubane 125.3 125.3 -0.0
C4H8 cyclobutane 119.9 117.2 2.7
C4H8 cyclobutane 130.7 112.1 18.6
C5H10 Cyclopentane 111.7 109.6 2.1
C4H4Se selenophene 122.9 122.4 0.5
C3H4N2 1H-Pyrazole 127.9 127.5 0.4
C3H3NO Isoxazole 133.4 113.3 20.1
C2H2N2O Furazan 130.2 128.6 1.6
C3H3NO Oxazole 129.1 129.1 0.0
C3H3NO Oxazole 135.0 135.5 -0.5
C4H4N2 Pyridazine 124.6 121.7 2.9
C4H4N2 Pyridazine 122.7 120.7 2.0
C4H4N2 Pyridazine 120.3 122.0 -1.7
C4H4N2 1,3-Diazine 120.9 121.7 -0.8
C4H4N2 1,3-Diazine 121.1 121.4 -0.3
C4H4N2 Pyrazine 120.0 121.4 -1.5
C2H5F fluoroethane 112.9 112.1 0.8
C2H5F fluoroethane 109.7 110.4 -0.7
C2H5F fluoroethane 110.4 110.6 -0.2
C2HF3 Trifluoroethylene 124.0 124.0 -0.0
C2H4S Thiirane 117.9 118.9 -1.0
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.5
CH3CHFCH3 2-Fluoropropane 109.5 110.3 -0.9
CH3CHFCH3 2-Fluoropropane 110.5 110.6 -0.1
CH3CHFCH3 2-Fluoropropane 110.2 110.8 -0.6
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.7 2.3
C4H6O2 2,3-Butanedione 108.1 109.8 -1.7
CH(CN)3 tricyanomethane 106.6 107.5 -0.9
C6H5F Fluorobenzene 120.0 119.9 0.1
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 121.8 -0.9
CH2CO Ketene 118.7 120.4 -1.7
C5H12 Propane, 2,2-dimethyl- 112.2 111.0 1.2
C6H6 Fulvene 124.7 124.3 0.4
C6H6 Fulvene 126.4 126.7 -0.3
CH3CCCH3 2-Butyne 110.7 111.5 -0.8
C3H8O2 1,3-Propanediol 109.0 110.8 -1.8
CH3OC2H5 Ethane, methoxy- 110.3 111.1 -0.9
CH3OC2H5 Ethane, methoxy- 110.5 110.6 -0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.3 -0.2
CH3CH(CH3)ONO Isopropyl nitrite 109.5 110.6 -1.1
CH2CHOH ethenol 129.1 123.7 5.4
CH2CHOH ethenol 121.7 122.7 -1.0
CH2CHOH ethenol 119.5 120.3 -0.8
CH3COF Acetyl fluoride 110.4 109.9 0.5
C5H8 1,4-Pentadiene 123.2 122.0 1.2
C5H8 1,4-Pentadiene 117.3 119.7 -2.4
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 111.3 0.3
C6H12 (E)-3-methylpent-2-ene 110.3 110.9 -0.6
C2H4F2 1,2-difluoroethane 111.4 111.4 0.0
C2H4F2 1,2-difluoroethane 108.4 109.9 -1.5
C2H4F2 1,2-difluoroethane 111.3 108.4 2.9
CH3SCH2CH3 Ethane, (methylthio)- 110.7 111.4 -0.7
CH3SCH2CH3 Ethane, (methylthio)- 110.6 110.1 0.5
C5H10 2-Pentene, (Z)- 124.0 117.5 6.5
C5H10 2-Pentene, (Z)- 114.2 111.0 3.2
C4H5N (E)-2-Butenenitrile 109.5 111.9 -2.4
C8H8 cyclooctatetraene 117.7 117.4 0.3
C8H8 cyclooctatetraene 115.6 114.7 0.9
C5H10 2-Pentene, (E)- 129.0 119.6 9.4
C2H3CCH 1-Buten-3-yne 118.7 121.0 -2.3
C2H3CCH 1-Buten-3-yne 121.6 121.9 -0.3
C2H3CCH 1-Buten-3-yne 121.7 119.3 2.4
C2H3CCH 1-Buten-3-yne 182.3 179.2 3.1
C4H6 Cyclobutene 133.5 133.7 -0.2
C4H6 Cyclobutene 114.5 116.0 -1.5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.8 -0.3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 122.0 -1.0
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.9 -0.9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 112.5 -3.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.6 1.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 115.6 -4.1
CH2ClCCCl 1,3-dichloropropyne 108.8 113.0 -4.2
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.5 -8.8
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 123.7 0.3
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 126.3 2.9
C4H6O Furan, 2,5-dihydro- 134.8 126.5 8.3
C4H6S Thiophene, 2,5-dihydro- 121.8 122.9 -1.2
C3H5 Allyl radical 120.9 121.7 -0.8
C3H5 Allyl radical 117.7 117.4 0.3
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.8 -0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 121.3 -2.1
C2H2ClF 1-chloro-1-fluoroethylene 119.3 123.4 -4.2
C2H3 vinyl 137.3 138.6 -1.3
C2H3 vinyl 121.5 122.7 -1.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.8 0.1
C3H4 cyclopropene 145.6 145.5 0.0
C3H4 cyclopropene 119.2 119.8 -0.6
H2CCCCH2 Butatriene 121.5 121.9 -0.4
CHOCHCHCH3 2-Butenal 116.1 115.3 0.8
C4H5N Cyclopropanecarbonitrile 119.6 114.0 5.6
C4H6 Methylenecyclopropane 122.9 121.7 1.1
C5H6 Cyclopropylacetylene 109.5 114.5 -5.0
CH3CHS Thioacetaldehyde 119.4 115.5 3.9
CH3CHS Thioacetaldehyde 111.2 111.9 -0.7
CH3CHS Thioacetaldehyde 110.1 110.1 0.1
C5H6 Propellane 116.9 117.3 -0.4
C2H3NO Nitrosoethylene 120.0 125.4 -5.4

B3LYP/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 200
histogram chart 150 histogram chart
histogram chart 100 histogram chart
histogram chart 50 histogram chart
histogram chart 0 histogram chart 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 -13.1
Most positive difference C3H3NO Isoxazole 20.1