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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H8O2 Propylene glycol 109.5 109.7 -0.2
C4H10O Ethoxy ethane 110.2 110.1 0.1
C4H10O Ethoxy ethane 110.2 110.6 -0.4
C4H10O Ethoxy ethane 110.4 110.3 0.1
CH3CONH2 Acetamide 109.8 108.9 0.9
CH3CSNH2 Ethanethioamide 113.8 110.3 3.5
CH3COCH3 Acetone 110.5 109.9 0.6
C6H6 Benzene 120.0 120.0 -0.0
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.2 0.3
C2H6 Ethane 110.9 111.2 -0.2
C2H4 Ethylene 121.2 121.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.4 -0.2
C2H5Br Ethyl bromide 110.0 108.8 1.2
C3H8 Propane 111.8 111.2 0.6
C3H8 Propane 110.6 111.1 -0.5
C3H8 Propane 109.5 109.3 0.2
CH3CCH propyne 110.6 110.3 0.3
CH3CH2Cl Ethyl chloride 110.5 111.0 -0.4
CH3CH2Cl Ethyl chloride 109.3 109.0 0.3
CH3CH2Cl Ethyl chloride 111.8 112.1 -0.3
C2H3Cl Ethene, chloro- 123.8 124.2 -0.4
C2H3Cl Ethene, chloro- 119.5 119.3 0.2
C2H3Cl Ethene, chloro- 121.0 122.3 -1.3
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.6 -2.6
CH2CHF Ethene, fluoro- 129.2 125.9 3.3
CH3CH2NH2 Ethylamine 113.2 110.9 2.3
CH3CN Acetonitrile 109.4 109.6 -0.1
CH3CHO Acetaldehyde 117.5 115.5 2.0
CH3CH2SH ethanethiol 110.2 104.3 5.9
CH3CH2SH ethanethiol 109.7 110.0 -0.3
CH3CH2SH ethanethiol 110.6 111.1 -0.5
C3H6 Cyclopropane 117.9 118.0 -0.1
C2H4O Ethylene oxide 119.1 119.7 -0.7
CH3CH(CH3)CH3 Isobutane 109.4 107.7 1.7
CH3CHClCH3 Propane, 2-chloro- 109.9 110.3 -0.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 109.7 109.1 0.6
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.3 -0.3
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.6 1.4
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.6 -0.6
C5H8 1,3-Butadiene, 2-methyl- 124.3 121.4 2.9
C5H8 1,3-Butadiene, 2-methyl- 123.4 118.6 4.8
C5H8 1,3-Butadiene, 2-methyl- 109.1 110.7 -1.6
CHOCH(CH3)CH3 Propanal, 2-methyl- 110.8 111.3 -0.5
CH3CHClCH2CH3 Butane, 2-chloro- 110.6 110.9 -0.3
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 109.6 -0.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 110.0 109.8 0.2
CH2ClCHCl2 1,1,2-trichloroethane 101.0 112.1 -11.1
CHClCCl2 Trichloroethylene 120.6 121.0 -0.4
HOCH2COOH Hydroxyacetic acid 108.8 107.9 0.9
C6H5CN phenyl cyanide 120.4 120.6 -0.3
C6H5CN phenyl cyanide 120.0 119.8 0.2
C6H4Cl2 1,4-dichlorobenzene 120.0 120.3 -0.3
CH3CH2CH2CH3 Butane 111.0 109.2 1.8
CH2CHCH2CH3 1-Butene 117.1 115.9 1.2
CH2CHCH2CH3 1-Butene 110.3 110.9 -0.6
CH2CHCHO Acrolein 114.7 115.4 -0.7
CH2CHCHO Acrolein 115.5 115.4 0.1
CH2CHCHO Acrolein 122.4 122.4 0.0
CH2CHCHO Acrolein 121.0 122.4 -1.4
CH2CHCHO Acrolein 122.2 121.9 0.3
CH2CHCHO Acrolein 118.5 121.9 -3.4
CH2CHCHO Acrolein 119.8 121.3 -1.5
CH2CHCHO Acrolein 121.6 121.3 0.3
CH2CHCHO Acrolein 117.3 116.6 0.7
CH2CHCHO Acrolein 117.6 116.6 1.0
C3H7SH 1-Propanethiol 107.9 109.6 -1.7
C3H7SH 1-Propanethiol 110.6 109.3 1.3
C3H7SH 1-Propanethiol 110.2 110.4 -0.2
C3H7SH 1-Propanethiol 110.2 110.4 -0.2
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 111.7 1.5
C3H3N acrylonitrile 121.7 122.0 -0.3
C2H8N2 Ethylenediamine 119.9 109.3 10.6
C3H6O 2-Propen-1-ol 122.0 121.4 0.6
C3H6O 2-Propen-1-ol 119.8 121.7 -1.9
C3H6O 2-Propen-1-ol 121.0 120.1 0.9
C3H6O 2-Propen-1-ol 107.7 110.1 -2.4
C3H6O 2-Propen-1-ol 108.0 109.2 -1.2
C2H2O2 Ethanedial 112.2 115.4 -3.2
C4H2O3 Maleic Anhydride 129.7 130.1 -0.4
C6H5Cl chlorobenzene 119.3 120.2 -0.9
C6H5Cl chlorobenzene 119.6 119.4 0.2
C6H5Cl chlorobenzene 120.1 120.1 -0.0
C5H12 Pentane 110.4 111.2 -0.8
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.6 112.0 -1.4
C3H2N2 Malononitrile 109.3 109.0 0.3
CH2CHOCHCH2 Vinyl ether 115.0 119.3 -4.3
C4H5N Pyrrole 127.1 127.1 0.0
C4H5N Pyrrole 130.8 130.5 0.3
C4H5N Pyrrole 128.2 125.9 2.3
C4H4O Furan 127.9 126.5 1.4
C4H4O Furan 133.4 132.7 0.7
C4H4O Furan 126.0 127.9 -1.9
C4H4S Thiophene 124.3 123.6 0.7
C4H4S Thiophene 128.6 127.8 0.8
C4H4S Thiophene 123.3 123.8 -0.5
C6H14 Hexane 109.5 109.3 0.2
C4H4N2 Succinonitrile 107.9 110.5 -2.6
C6H12 Cyclohexane 108.8 109.2 -0.3
C6H12 Cyclohexane 110.6 110.1 0.5
C6H10 cyclohexene 119.5 119.3 0.2
C6H10 cyclohexene 109.9 110.0 -0.1
C5H5N Pyridine 120.7 120.7 0.0
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 111.7 1.2
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 110.6 0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.6 -0.8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 121.4 120.6 0.8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 112.1 111.7 0.4
C7H8 Norbornadiene 117.7 117.9 -0.3
C7H8 Norbornadiene 127.8 127.8 0.0
CH3CH2CHO Propanal 110.3 110.9 -0.6
CH3CH2CHO Propanal 111.9 106.7 5.2
CH3CH2CHO Propanal 115.1 114.9 0.2
CH3CH2CHO Propanal 111.7 110.2 1.5
CH3CH2CHO Propanal 106.8 111.4 -4.6
C4H8O2 Ethyl acetate 107.7 109.5 -1.8
C4H8O2 Ethyl acetate 108.1 109.5 -1.4
C7H16 heptane 109.8 109.3 0.5
C2H5N Aziridine 117.8 118.1 -0.3
C2H5N Aziridine 119.3 120.0 -0.7
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.5 2.7
C5H8 Spiropentane 118.7 118.5 0.2
C5H8 Spiropentane 118.3 117.5 0.8
C8H8 cubane 125.3 125.3 -0.0
C4H8 cyclobutane 119.9 117.7 2.2
C4H8 cyclobutane 130.7 111.5 19.2
C5H10 Cyclopentane 111.7 109.5 2.2
C4H4Se selenophene 122.9 122.5 0.4
C3H4N2 1H-Pyrazole 127.9 128.4 -0.5
C3H3NO Isoxazole 133.4 111.5 21.9
C2H2N2O Furazan 130.2 130.5 -0.4
C3H3NO Oxazole 129.1 128.9 0.2
C3H3NO Oxazole 135.0 135.1 -0.1
C4H4N2 Pyridazine 124.6 121.3 3.3
C4H4N2 Pyridazine 122.7 120.8 1.9
C4H4N2 Pyridazine 120.3 122.6 -2.3
C4H4N2 1,3-Diazine 120.9 121.0 -0.1
C4H4N2 1,3-Diazine 121.1 122.0 -0.9
C4H4N2 Pyrazine 120.0 120.7 -0.8
C2H5F fluoroethane 112.9 111.8 1.1
C2H5F fluoroethane 109.7 109.6 0.1
C2H5F fluoroethane 110.4 110.6 -0.2
C2HF3 Trifluoroethylene 124.0 123.2 0.8
C2H4S Thiirane 117.9 118.3 -0.4
CH3CHFCH3 2-Fluoropropane 110.0 110.3 -0.3
CH3CHFCH3 2-Fluoropropane 109.5 110.6 -1.1
CH3CHFCH3 2-Fluoropropane 110.5 110.1 0.4
CH3CHFCH3 2-Fluoropropane 110.2 110.1 0.1
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.1 2.9
C4H6O2 2,3-Butanedione 108.1 109.1 -1.0
CH(CN)3 tricyanomethane 106.6 107.7 -1.1
C6H5F Fluorobenzene 120.0 119.9 0.1
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.0 -0.2
C5H12 Propane, 2,2-dimethyl- 112.2 111.1 1.1
C6H6 Fulvene 124.7 124.5 0.2
C6H6 Fulvene 126.4 126.4 -0.1
CH3CCCH3 2-Butyne 110.7 110.6 0.1
C3H8O2 1,3-Propanediol 109.0 109.9 -0.9
CH3OC2H5 Ethane, methoxy- 110.3 110.4 -0.1
CH3OC2H5 Ethane, methoxy- 110.5 110.0 0.5
CH3OC2H5 Ethane, methoxy- 110.1 110.6 -0.4
CH3CH(CH3)ONO Isopropyl nitrite 109.5 109.8 -0.3
CH2CHOH ethenol 129.1 122.1 7.0
CH2CHOH ethenol 121.7 122.3 -0.6
CH2CHOH ethenol 119.5 119.7 -0.2
CH3COF Acetyl fluoride 110.4 109.6 0.8
C5H8 1,4-Pentadiene 123.2 121.4 1.8
C5H8 1,4-Pentadiene 117.3 119.1 -1.8
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.8 0.9
C6H12 (E)-3-methylpent-2-ene 110.3 110.1 0.2
C2H4F2 1,2-difluoroethane 111.4 110.4 1.0
C2H4F2 1,2-difluoroethane 108.4 111.0 -2.6
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
CH3SCH2CH3 Ethane, (methylthio)- 110.7 110.4 0.3
CH3SCH2CH3 Ethane, (methylthio)- 110.6 109.9 0.7
C5H10 2-Pentene, (Z)- 124.0 117.0 7.0
C5H10 2-Pentene, (Z)- 114.2 111.1 3.1
C4H5N (E)-2-Butenenitrile 109.5 111.6 -2.1
C8H8 cyclooctatetraene 117.7 117.7 0.0
C8H8 cyclooctatetraene 115.6 115.0 0.6
C5H10 2-Pentene, (E)- 129.0 119.6 9.4
C2H3CCH 1-Buten-3-yne 118.7 120.6 -1.9
C2H3CCH 1-Buten-3-yne 121.6 121.7 -0.1
C2H3CCH 1-Buten-3-yne 121.7 120.4 1.3
C2H3CCH 1-Buten-3-yne 182.3 179.5 2.8
C6H8 Bicyclo[3.1.0]hex-2-ene 128.9 125.1 3.8
C6H8 Bicyclo[3.1.0]hex-2-ene 121.4 120.2 1.2
C6H8 Bicyclo[3.1.0]hex-2-ene 118.5 118.5 -0.0
C4H6 Cyclobutene 133.5 133.3 0.2
C4H6 Cyclobutene 114.5 115.7 -1.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.3 0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 121.9 -0.9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.2 -0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 111.1 -1.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.6 1.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 116.3 -4.8
CH2ClCCCl 1,3-dichloropropyne 108.8 110.8 -2.0
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.5 -8.8
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 122.7 1.3
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 125.4 3.8
C4H6O Furan, 2,5-dihydro- 134.8 126.9 7.9
C4H6S Thiophene, 2,5-dihydro- 121.8 123.1 -1.3
C3H5 Allyl radical 120.9 121.2 -0.3
C3H5 Allyl radical 117.7 117.7 -0.0
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.2 0.6
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.4 -1.3
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.9 -3.7
C2H3 vinyl 137.3 134.7 2.6
C2H3 vinyl 121.5 121.3 0.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.8 0.0
C3H4 cyclopropene 145.6 145.4 0.1
C3H4 cyclopropene 119.2 119.7 -0.5
H2CCCCH2 Butatriene 121.5 121.0 0.5
CHOCHCHCH3 2-Butenal 116.1 115.3 0.8
C4H5N Cyclopropanecarbonitrile 119.6 113.5 6.1
C4H6 Methylenecyclopropane 122.9 121.2 1.6
C5H6 Cyclopropylacetylene 109.5 114.1 -4.6
CH3CHS Thioacetaldehyde 119.4 114.8 4.6
CH3CHS Thioacetaldehyde 111.2 111.6 -0.4
CH3CHS Thioacetaldehyde 110.1 109.2 0.9
C5H6 Propellane 116.9 117.4 -0.5
C2H3NO Nitrosoethylene 120.0 125.6 -5.6

HF/aug-cc-pVDZ 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
-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 -11.1
Most positive difference C3H3NO Isoxazole 21.9