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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H8O2 Propylene glycol 112.2 112.6 -0.4
CH3COCH3 Acetone 116.0 116.5 -0.5
CH3CHSHCH3 2-Propanethiol 113.6 112.1 1.5
C5H8 1,3-Butadiene, 2-methyl- 121.4 119.8 1.6
C5H8 1,3-Butadiene, 2-methyl- 127.3 125.4 1.9
C5H8 1,3-Butadiene, 2-methyl- 121.0 122.0 -1.0
C5H6 1-Buten-3-yne, 2-methyl- 120.3 120.8 -0.5
CH3CHClCH2CH3 Butane, 2-chloro- 111.4 113.1 -1.7
CH2ClCHClCH3 Propane, 1,2-dichloro- 114.4 114.4 0.0
C3H5Cl3 Propane, 1,2,3-trichloro- 115.2 116.5 -1.3
C6H5NO2 Nitrobenzene 123.4 122.8 0.6
C6H5NO2 Nitrobenzene 117.7 118.1 -0.4
C6H5NO2 Nitrobenzene 120.5 120.5 0.0
C6H5NO2 Nitrobenzene 120.2 120.1 0.1
C6H5CN phenyl cyanide 121.6 120.6 1.0
C6H5CN phenyl cyanide 119.0 119.4 -0.4
C6H5CN phenyl cyanide 120.1 120.3 -0.2
C6H5CN phenyl cyanide 120.1 120.1 -0.0
C6H4Cl2 1,4-dichlorobenzene 121.6 120.9 0.7
CH2CHCHCH2 1,3-Butadiene 122.9 121.9 1.0
C3H3N acrylonitrile 122.6 122.1 0.5
C3H6O 2-Propen-1-ol 123.9 44.3 79.6
C4H2O3 Maleic Anhydride 107.8 108.1 -0.3
C3H2N2 Malononitrile 112.5 111.9 0.6
C4H5N Pyrrole 104.7 107.5 -2.8
C4H4S Thiophene 112.4 112.3 0.1
C4H4N2 Succinonitrile 110.4 110.6 -0.2
C6H12 Cyclohexane 111.3 111.5 -0.2
C5H5N Pyridine 118.6 118.4 0.2
C5H5N Pyridine 118.1 118.6 -0.5
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.2 0.3
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.3 -0.7
C5H10O 2H-Pyran, tetrahydro- 109.6 109.7 -0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.2 -0.2
C4H6 Bicyclo[1.1.0]butane 60.0 59.6 0.4
C4H6 Bicyclo[1.1.0]butane 98.3 98.5 -0.2
C5H8 Spiropentane 63.4 62.1 1.3
C4H4Se selenophene 114.6 114.8 -0.2
C6H5F Fluorobenzene 123.4 122.4 1.0
C6H5F Fluorobenzene 117.9 118.5 -0.6
C6H5F Fluorobenzene 120.5 120.4 0.1
C6H5F Fluorobenzene 119.8 119.9 -0.1
C6H6 Fulvene 106.6 106.0 0.6
C6H6 Fulvene 107.7 108.1 -0.4
C6H6 Fulvene 109.0 108.9 0.1
C3H8O2 1,3-Propanediol 112.0 112.8 -0.8
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH3CH(CH3)ONO Isopropyl nitrite 115.2 113.5 1.7
C6H4Cl2 1,3-dichlorobenzene 118.1 118.3 -0.2
C6H4Cl2 1,3-dichlorobenzene 122.3 121.6 0.7
C6H4Cl2 1,3-dichlorobenzene 121.1 121.0 0.1
C5H8 1,4-Pentadiene 125.5 124.5 1.0
C5H8 1,4-Pentadiene 108.9 111.3 -2.4
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.1 -0.1
C5H10 2-Pentene, (Z)- 127.4 127.6 -0.2
C5H10 2-Pentene, (Z)- 112.4 111.7 0.7
C4H5N (E)-2-Butenenitrile 123.2 122.3 0.9
C8H8 cyclooctatetraene 126.6 46.8 79.8
C6H8 Bicyclo[3.1.0]hex-2-ene 112.0 111.5 0.5
C6H8 Bicyclo[3.1.0]hex-2-ene 111.5 111.8 -0.3
CH2CHCH2F Allyl Fluoride 124.6 123.6 0.9
CH2CHCH2F Allyl Fluoride 121.6 111.0 10.7
C4H6 Cyclobutene 94.2 94.1 0.1
C4H6 Cyclobutene 85.8 85.9 -0.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 123.9 123.9 -0.0
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 112.0 113.3 -1.3
CH2ClCCCl 1,3-dichloropropyne 182.7 175.0 7.7
C5H4O2 4-Cyclopentene-1,3-dione 110.4 110.9 -0.5
C5H10S 2H-Thiopyran, tetrahydro- 112.3 112.4 -0.1
C5H10S 2H-Thiopyran, tetrahydro- 113.6 112.9 0.7
C4H6S Thiophene, 2,5-dihydro- 116.8 116.9 -0.1
C3H5 Allyl radical 124.6 124.3 0.3
C3H4 cyclopropene 50.8 51.2 -0.4
C3H4 cyclopropene 64.6 64.4 0.2
CHOCHCHCH3 2-Butenal 125.6 120.8 4.9
C3H4O Methylketene 122.6 123.0 -0.4
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 94.8 0.3
C5H6 Propellane 63.1 63.5 -0.4
C5H6 Cyclopropylacetylene 119.3 119.9 -0.6
C4H6 Methylenecyclopropane 148.1 148.1 -0.0
C4H6 Methylenecyclopropane 58.1 58.1 -0.0
C4H6 Methylenecyclopropane 63.9 63.8 0.1
C3H4O Cyclopropanone 64.6 65.4 -0.8
C3H4O Cyclopropanone 57.7 57.3 0.4
C4H6 1-Methylcyclopropene 152.8 72.4 80.4
C6H8 (Z)-hexa-1,3,5-triene 124.4 126.7 -2.3
C6H8 (Z)-hexa-1,3,5-triene 121.7 122.9 -1.2
C5H10 Cyclopropane, 1,1-dimethyl- 115.6 114.5 1.1
C4H6O Cyclobutanone 90.9 91.3 -0.4
C4H6O Cyclobutanone 88.0 88.0 -0.0
C4H6O Cyclobutanone 93.1 92.6 0.5
C5H8 Cyclobutane, methylene- 92.0 91.9 0.1
C6H8 Bicyclo[2.1.1]hex-2-ene 108.4 103.1 5.3
C3H7N Cyclopropylamine 60.0 60.0 0.0
C5H8 Ethenylcyclopropane 126.2 124.5 1.7
C5H8 Ethenylcyclopropane 120.1 119.6 0.5
C2H3CCH 1-Buten-3-yne 177.9 178.0 -0.1
C2H3CCH 1-Buten-3-yne 123.1 123.8 -0.7
C6H6 Benzvalene 105.7 105.3 0.4
C5H10 2-Pentene, (E)- 115.6 115.2 0.4
C5H10 2-Pentene, (E)- 125.4 124.3 1.1
C6H8 1,4-Cyclohexadiene 123.0 123.6 -0.6
C5H12O Butane, 1-methoxy- 111.1 112.2 -1.1
CH3CHCHCH3 2-Butene, (E)- 123.8 124.8 -1.0
C5H6S Thiophene, 3-methyl- 123.0 123.9 -0.9
C6H12 (E)-3-methylpent-2-ene 111.8 113.3 -1.5
C6H12 (E)-3-methylpent-2-ene 124.5 128.5 -4.0
C4H10O Propane, 2-methoxy- 112.7 112.2 0.5
C5H8 1,2-Butadiene, 3-methyl- 121.8 121.8 0.0
C5H8 1,2-Butadiene, 3-methyl- 116.4 116.4 -0.0
CH2CCHCH3 1,2-Butadiene 124.0 124.4 -0.4
CH3CHCHCH3 2-Butene, (Z)- 125.4 130.4 -5.0
C5H10O 2-Butanone, 3-methyl- 111.7 111.3 0.4
C5H10O 2-Butanone, 3-methyl- 113.4 112.8 0.6
C5H10O 2-Butanone, 3-methyl- 108.0 109.3 -1.3
C5H10O 2-Butanone, 3-methyl- 118.0 117.8 0.2
CH2CHCHClCH3 1-Butene, 3-chloro- 112.6 113.1 -0.5
CH2CHCHClCH3 1-Butene, 3-chloro- 122.9 123.3 -0.4
C5H10 1-Butene, 2-methyl- 116.0 113.1 2.9
C5H10 1-Butene, 2-methyl- 122.5 122.0 0.5
C5H10 1-Butene, 2-methyl- 125.2 121.6 3.6
C5H6 1,3-Cyclopentadiene 101.0 103.3 -2.3
C6H4Cl2 1,3-dichlorobenzene 118.1 118.8 -0.7
CH2ClCH2CH3 Propane, 1-chloro- 113.9 111.7 2.2
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.7 -0.4
C6H5CCH phenylacetylene 119.9 120.3 -0.4
C6H5CCH phenylacetylene 119.8 120.1 -0.3
C6H5CCH phenylacetylene 120.8 119.4 1.4
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 110.9 109.7 1.2
C4H8O2 1,3-Dioxane 107.7 108.3 -0.6
C4H6O2 2,3-Butanedione 116.3 119.9 -3.6
CH3CHFCH3 2-Fluoropropane 113.5 114.0 -0.5
C6F6 hexafluorobenzene 120.0 120.0 0.0
C4H4N2 Pyridazine 117.0 117.0 -0.0
C3H4N2 1H-Pyrazole 104.5 104.7 -0.2
C3H6S Thietane 95.6 95.8 -0.2
C7H12 Norbornane 109.0 108.3 0.7
C7H12 Norbornane 102.7 103.1 -0.4
C7H12 Norbornane 93.4 94.5 -1.1
C7H12 Norbornane 102.0 101.5 0.5
C8H8 cubane 90.0 90.0 0.0
C10H8 Azulene 129.8 129.7 0.2
C10H8 Azulene 128.7 128.9 -0.2
C10H8 Azulene 128.1 128.8 -0.7
C10H8 Azulene 128.4 127.5 0.9
C10H8 Azulene 106.8 106.6 0.2
C10H8 Azulene 108.4 108.4 0.0
C10H8 Azulene 109.7 110.1 -0.5
C12H8 biphenylene 122.5 122.4 0.1
C12H8 biphenylene 122.5 122.0 0.5
C12H8 biphenylene 115.0 115.5 -0.5
C7H16 heptane 112.6 114.1 -1.5
C5H10O 2H-Pyran, tetrahydro- 110.0 109.9 0.1
C5H8 Cyclopentene 106.3 105.6 0.7
C4H9N Pyrrolidine 104.9 104.2 0.7
CH3CH2CHO Propanal 113.8 113.8 -0.0
C7H8 Norbornadiene 98.3 98.4 -0.1
C7H8 Norbornadiene 107.6 108.3 -0.7
C7H8 Norbornadiene 91.9 91.7 0.2
C7H8 Norbornadiene 107.1 106.9 0.3
C5H8O Cyclopentanone 103.0 91.5 11.5
C5H8O Cyclopentanone 104.5 76.8 27.7
C5H8O Cyclopentanone 110.5 65.2 45.3
C3F6 hexafluoropropene 127.8 127.4 0.4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 123.9 124.3 -0.4
CH2C(CH3)CH3 1-Propene, 2-methyl- 122.4 121.5 0.9
CH2C(CH3)CH3 1-Propene, 2-methyl- 115.3 117.1 -1.8
CH2CHCH3 Propene 124.8 124.5 0.3
C5H11N Piperidine 109.3 110.2 -0.9
C5H11N Piperidine 112.8 109.5 3.3
C6H10 cyclohexene 110.3 110.4 -0.1
C6H10 cyclohexene 111.6 111.5 0.1
C6H10 cyclohexene 123.3 123.3 -0.0
C5H9N Pentanenitrile 110.5 112.2 -1.7
C6H14 Hexane 111.9 112.7 -0.8
C4H8S Thiophene, tetrahydro- 105.0 14.3 90.7
CH2ClCH2CH2CH3 Butane, 1-chloro- 112.1 111.2 0.9
C5H12 Pentane 112.9 112.7 0.2
C6H10O cyclohexanone 110.8 111.9 -1.1
C6H10O cyclohexanone 111.5 112.4 -0.9
C6H10O cyclohexanone 115.3 115.5 -0.2
C6H5Cl chlorobenzene 119.8 119.8 0.0
C6H5Cl chlorobenzene 120.4 120.5 -0.1
C6H5Cl chlorobenzene 119.5 118.9 0.6
C6H5Cl chlorobenzene 120.4 121.5 -1.1
C6H5CH3 toluene 119.4 119.5 -0.1
C6H5CH3 toluene 120.2 120.1 0.1
C6H5CH3 toluene 120.6 120.9 -0.3
C6H5CH3 toluene 119.0 118.4 0.6
C6H5Br bromobenzene 117.4 121.7 -4.3
C2H5CN ethyl cyanide 111.7 112.7 -1.0
CH2CHCHO Acrolein 121.4 120.6 0.8
CH2CHCHO Acrolein 120.3 120.6 -0.3
CHCCH2CH3 1-Butyne 111.9 112.4 -0.5
CH2CHCH2CH3 1-Butene 112.1 112.1 0.0
CH2CHCH2CH3 1-Butene 125.4 124.9 0.5
CH3CH2CH2CH3 Butane 113.8 112.9 0.9
C3H5ClO Oxirane, (chloromethyl)- 119.0 121.7 -2.7
C6H5CH2CH3 Ethylbenzene 111.8 112.0 -0.2
C3F8 perfluoropropane 115.9 120.0 -4.1
C4H10O Ethanol, 1,1-dimethyl- 110.9 139.2 -28.3
CH3CHClCH3 Propane, 2-chloro- 112.7 112.9 -0.2
CH3CH(CH3)CH3 Isobutane 111.2 110.9 0.3
C3H6 Cyclopropane 60.0 60.0 0.0
C3H8 Propane 112.4 112.4 0.0
C6H6 Benzene 120.0 120.0 -0.0
C4H4N2O2 Uracil 118.9 120.0 -1.1
CH3CH(NH2)COOH Alanine 111.6 110.8 0.8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 129.1 129.8 -0.7

MP2/6-31G* for aCCC

Histogram of angle differences (in degrees) vs number of species


Differences greater than 90 are in the 90 bin. Differences less than -30 are in the -30 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
-30 -20 -10 0 10 20 30 40 50 60 70 80 90
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H10O Ethanol, 1,1-dimethyl- -28.3
Most positive difference C4H8S Thiophene, tetrahydro- 90.7