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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H8O2 Propylene glycol 109.5 109.1 0.4
CH3CONH2 Acetamide 109.8 108.7 1.1
CH3CSNH2 Ethanethioamide 113.8 110.1 3.7
CH3COCH3 Acetone 110.5 110.1 0.4
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.2 0.2
C2H6 Ethane 110.9 111.4 -0.5
C2H4 Ethylene 121.2 121.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
CH3CCH propyne 110.6 110.7 -0.1
C2H3Cl Ethene, chloro- 123.8 124.3 -0.5
C2H3Cl Ethene, chloro- 119.5 119.3 0.2
C2H3Cl Ethene, chloro- 121.0 122.4 -1.4
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.8 -2.8
CH2CHF Ethene, fluoro- 129.2 126.1 3.1
CH3CH2NH2 Ethylamine 113.2 111.3 1.9
CH3CN Acetonitrile 109.4 110.0 -0.5
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 103.9 6.3
CH3CH2SH ethanethiol 109.7 110.3 -0.6
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
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.2 -0.2
CH2CF2 Ethene, 1,1-difluoro- 119.0 119.7 -0.7
C5H8 1,3-Butadiene, 2-methyl- 124.3 121.2 3.1
C5H8 1,3-Butadiene, 2-methyl- 123.4 118.8 4.6
C5H8 1,3-Butadiene, 2-methyl- 109.1 111.0 -1.9
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 109.4 -0.4
CH2ClCHClCH3 Propane, 1,2-dichloro- 110.0 109.7 0.3
CH2ClCHCl2 1,1,2-trichloroethane 101.0 112.2 -11.2
CHClCCl2 Trichloroethylene 120.6 121.0 -0.4
HOCH2COOH Hydroxyacetic acid 108.8 108.2 0.6
C3H5Cl3 Propane, 1,2,3-trichloro- 110.8 109.9 0.9
C3H5Cl3 Propane, 1,2,3-trichloro- 107.0 111.1 -4.1
C3H7SH 1-Propanethiol 107.9 109.8 -1.9
C3H7SH 1-Propanethiol 110.6 109.2 1.4
C3H7SH 1-Propanethiol 110.2 110.3 -0.1
C3H7SH 1-Propanethiol 110.2 110.3 -0.1
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 111.6 1.6
C3H6O 2-Propen-1-ol 122.0 121.5 0.5
C3H6O 2-Propen-1-ol 119.8 121.5 -1.7
C3H6O 2-Propen-1-ol 121.0 120.2 0.8
C3H6O 2-Propen-1-ol 107.7 110.0 -2.3
C3H6O 2-Propen-1-ol 108.0 109.1 -1.1
C2H2O2 Ethanedial 112.2 115.2 -3.0
C4H4N2 Succinonitrile 107.9 110.3 -2.4
C5H5N Pyridine 120.7 120.8 -0.1
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 121.4 120.4 1.0
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 112.1 112.1 0.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 123.2 120.7 2.5
C3H4N2 1H-Pyrazole 127.9 128.4 -0.5
C3H3NO Isoxazole 133.4 112.1 21.3
C2H2N2O Furazan 130.2 130.4 -0.3
C3H3NO Oxazole 129.1 129.0 0.1
C3H3NO Oxazole 135.0 135.3 -0.3
C4H4N2 Pyridazine 124.6 121.4 3.2
C4H4N2 Pyridazine 122.7 120.9 1.8
C4H4N2 Pyridazine 120.3 122.3 -2.0
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.2 2.8
CH(CN)3 tricyanomethane 106.6 107.6 -1.0
CH2CO Ketene 118.7 119.4 -0.6
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.4
CH3OC2H5 Ethane, methoxy- 110.5 110.1 0.4
CH3OC2H5 Ethane, methoxy- 110.1 110.6 -0.5
CH3CH(CH3)ONO Isopropyl nitrite 109.5 110.2 -0.7
CH3COF Acetyl fluoride 110.4 109.7 0.7
C2H4F2 1,2-difluoroethane 111.4 110.8 0.6
C2H4F2 1,2-difluoroethane 108.4 111.0 -2.6
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
C2H3CCH 1-Buten-3-yne 118.7 120.7 -2.0
C2H3CCH 1-Buten-3-yne 121.6 121.6 0.0
C2H3CCH 1-Buten-3-yne 121.7 119.7 2.0
C2H3CCH 1-Buten-3-yne 182.3 179.2 3.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.4 0.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 121.7 -0.7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.4 -0.4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 111.2 -1.9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.4 1.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 116.1 -4.6
CH2ClCCCl 1,3-dichloropropyne 108.8 111.2 -2.4
C3H5 Allyl radical 120.9 121.4 -0.5
C3H5 Allyl radical 117.7 117.6 0.1
C2H Ethynyl radical 180.0 180.0 0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.8 -3.6
C2H3 vinyl 137.3 137.8 -0.5
C2H3 vinyl 121.5 121.5 0.0
HCCF Fluoroacetylene 180.0 180.0 0.0
H2CCCCH2 Butatriene 121.5 121.3 0.2
C2H3NO Nitrosoethylene 120.0 125.7 -5.7
CH3CHS Thioacetaldehyde 110.1 109.6 0.6
CH3CHS Thioacetaldehyde 111.2 111.8 -0.6
CH3CHS Thioacetaldehyde 119.4 115.1 4.3
C5H6 Cyclopropylacetylene 109.5 114.7 -5.2
C4H6 Methylenecyclopropane 122.9 121.2 1.6
C4H5N Cyclopropanecarbonitrile 119.6 114.0 5.6
CHOCHCHCH3 2-Butenal 116.1 114.9 1.2
C3H4 cyclopropene 119.2 119.6 -0.4
C3H4 cyclopropene 145.6 145.7 -0.1
C3H4 cyclopropene 149.9 149.8 0.1
CH3CH2O Ethoxy radical 110.8 110.6 0.2
C4H6S Thiophene, 2,5-dihydro- 121.8 123.1 -1.3
C4H6 Cyclobutene 114.5 115.8 -1.3
C4H6 Cyclobutene 133.5 133.5 0.0
C6H8 Bicyclo[3.1.0]hex-2-ene 118.5 118.9 -0.4
C6H8 Bicyclo[3.1.0]hex-2-ene 121.4 120.7 0.7
C6H8 Bicyclo[3.1.0]hex-2-ene 128.9 125.1 3.8
C5H10 2-Pentene, (E)- 129.0 119.2 9.8
C4H5N (E)-2-Butenenitrile 109.5 111.9 -2.4
C5H10 2-Pentene, (Z)- 114.2 111.1 3.1
C5H10 2-Pentene, (Z)- 124.0 117.1 6.9
CH3SCH2CH3 Ethane, (methylthio)- 110.6 110.1 0.5
CH3SCH2CH3 Ethane, (methylthio)- 110.7 110.6 0.1
C6H12 (E)-3-methylpent-2-ene 110.3 110.6 -0.3
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.8 0.8
C5H8 1,4-Pentadiene 117.3 119.3 -2.0
C5H8 1,4-Pentadiene 123.2 121.6 1.6
CH3CCCH3 2-Butyne 110.7 111.0 -0.3
C5H12 Propane, 2,2-dimethyl- 112.2 111.1 1.1
CH2CCH2 allene 120.9 121.1 -0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.2 -0.0
CH3CHFCH3 2-Fluoropropane 110.5 110.0 0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.6 -1.1
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.5
C2H4S Thiirane 117.9 118.3 -0.3
C4H4N2 Pyrazine 120.0 120.7 -0.8
C4H4N2 1,3-Diazine 121.1 121.8 -0.7
C4H4N2 1,3-Diazine 120.9 121.1 -0.2
C4H4Se selenophene 122.9 122.8 0.1
C5H10 Cyclopentane 111.7 109.4 2.3
C4H8 cyclobutane 130.7 111.4 19.3
C4H8 cyclobutane 119.9 117.9 2.0
C8H8 cubane 125.3 125.3 -0.0
C5H8 Spiropentane 118.3 117.5 0.8
C5H8 Spiropentane 118.7 118.4 0.3
C2H5N Aziridine 119.3 119.8 -0.5
C2H5N Aziridine 117.8 117.9 -0.2
C4H8O2 Ethyl acetate 108.1 109.5 -1.4
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
CH3CH2CHO Propanal 106.8 111.9 -5.1
CH3CH2CHO Propanal 111.7 110.6 1.1
CH3CH2CHO Propanal 115.1 115.0 0.1
CH3CH2CHO Propanal 111.9 106.6 5.3
CH3CH2CHO Propanal 110.3 110.9 -0.6
CH2C(CH3)CH3 1-Propene, 2-methyl- 120.8 121.5 -0.7
CH2C(CH3)CH3 1-Propene, 2-methyl- 110.7 110.8 -0.1
CH2C(CH3)CH3 1-Propene, 2-methyl- 112.9 111.8 1.1
C6H12 Cyclohexane 110.6 110.3 0.3
C6H12 Cyclohexane 108.8 109.1 -0.3
C6H14 Hexane 109.5 109.5 -0.0
C4H4S Thiophene 123.3 124.1 -0.8
C4H4S Thiophene 128.6 128.6 0.0
C4H4S Thiophene 124.3 123.3 1.0
C4H4O Furan 126.0 127.7 -1.7
C4H4O Furan 133.4 133.4 -0.0
C4H4O Furan 127.9 126.4 1.5
C4H5N Pyrrole 128.2 125.7 2.5
C4H5N Pyrrole 130.8 131.0 -0.2
C4H5N Pyrrole 127.1 127.0 0.1
CH2CHOCHCH2 Vinyl ether 115.0 119.2 -4.2
C3H2N2 Malononitrile 109.3 109.2 0.1
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.6 111.8 -1.2
C5H12 Pentane 110.4 111.5 -1.1
C6H5Cl chlorobenzene 120.1 120.1 -0.0
C6H5Cl chlorobenzene 119.6 119.3 0.3
C6H5Cl chlorobenzene 119.3 120.0 -0.7
C6H5CH3 toluene 119.9 119.8 0.1
C6H5CH3 toluene 119.9 119.4 0.5
C4H2O3 Maleic Anhydride 129.7 129.9 -0.2
C2H8N2 Ethylenediamine 119.9 109.2 10.7
C3H3N acrylonitrile 121.7 121.4 0.3
CH2CHCHO Acrolein 117.6 116.9 0.7
CH2CHCHO Acrolein 117.3 116.9 0.4
CH2CHCHO Acrolein 121.6 120.7 0.9
CH2CHCHO Acrolein 119.8 120.7 -0.9
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 122.2 122.2 0.0
CH2CHCHO Acrolein 121.0 122.4 -1.4
CH2CHCHO Acrolein 122.4 122.4 -0.0
CH2CHCHO Acrolein 115.5 114.9 0.6
CH2CHCHO Acrolein 114.7 114.9 -0.2
CH2CHCH2CH3 1-Butene 110.3 110.9 -0.6
CH2CHCH2CH3 1-Butene 117.1 115.9 1.2
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
C6H4Cl2 1,4-dichlorobenzene 120.0 120.4 -0.4
CH3CHClCH2CH3 Butane, 2-chloro- 110.6 110.8 -0.2
CHOCH(CH3)CH3 Propanal, 2-methyl- 110.8 111.5 -0.7
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.6 1.4
CH3CHClCH3 Propane, 2-chloro- 109.7 109.3 0.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.3 -0.4
CH3CH(CH3)CH3 Isobutane 109.4 107.7 1.7
CH3CH2Cl Ethyl chloride 111.8 112.0 -0.2
CH3CH2Cl Ethyl chloride 109.3 109.2 0.1
CH3CH2Cl Ethyl chloride 110.5 111.0 -0.5
C3H8 Propane 109.5 109.4 0.2
C3H8 Propane 110.6 111.1 -0.5
C3H8 Propane 111.8 111.5 0.3
C2H5Br Ethyl bromide 110.0 109.1 0.9
C2H5Br Ethyl bromide 112.2 112.5 -0.3
C6H6 Benzene 120.0 120.0 -0.0
C4H10O Ethoxy ethane 110.4 110.6 -0.2
C4H10O Ethoxy ethane 110.2 110.7 -0.5
C4H10O Ethoxy ethane 110.2 110.2 0.0
C5H6 Propellane 116.9 117.3 -0.4

mPW1PW91/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 180
histogram chart 160 histogram chart
histogram chart 140 histogram chart
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 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 -11.2
Most positive difference C3H3NO Isoxazole 21.3