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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CH(NH2)COOH Alanine 111.6 111.8 -0.2
C3H8O2 Propylene glycol 112.2 112.3 -0.1
C4H4N2O2 Uracil 118.9 120.1 -1.2
C6H12O hexanal 116.8 112.8 4.0
C6H12O hexanal 112.9 111.8 1.1
C6H12O hexanal 111.3 113.0 -1.8
C6H12O hexanal 112.8 113.0 -0.2
CH3COCH3 Acetone 116.0 116.0 -0.0
C6H6 Benzene 120.0 120.0 -0.0
C3H8 Propane 112.4 112.7 -0.3
C3H6 Cyclopropane 60.0 60.0 -0.0
CH3CH(CH3)CH3 Isobutane 111.2 111.1 0.1
CH3CHClCH3 Propane, 2-chloro- 112.7 113.5 -0.8
CH3CHSHCH3 2-Propanethiol 113.6 112.4 1.2
C4H10O Ethanol, 1,1-dimethyl- 110.9 138.7 -27.8
C3F8 perfluoropropane 115.9 119.0 -3.1
C5H8 1,3-Butadiene, 2-methyl- 121.4 119.9 1.5
C5H8 1,3-Butadiene, 2-methyl- 127.3 125.9 1.4
C5H8 1,3-Butadiene, 2-methyl- 121.0 121.9 -0.9
C5H6 1-Buten-3-yne, 2-methyl- 120.3 120.8 -0.5
CH3CHClCH2CH3 Butane, 2-chloro- 111.4 113.2 -1.8
CH2ClCHClCH3 Propane, 1,2-dichloro- 114.4 114.7 -0.3
C10H8 naphthalene 119.4 118.8 0.6
C3H5Cl3 Propane, 1,2,3-trichloro- 115.2 117.8 -2.6
C6H5NO2 Nitrobenzene 123.4 122.1 1.3
C6H5NO2 Nitrobenzene 117.7 118.5 -0.8
C6H5NO2 Nitrobenzene 120.5 120.3 0.2
C6H5NO2 Nitrobenzene 120.2 120.2 0.0
C6H5CH2CH3 Ethylbenzene 111.8 112.3 -0.5
C6H5CN phenyl cyanide 121.6 120.1 1.5
C6H5CN phenyl cyanide 119.0 119.7 -0.7
C6H5CN phenyl cyanide 120.1 120.2 -0.2
C6H5CN phenyl cyanide 120.1 120.1 -0.1
C6H4Cl2 1,4-dichlorobenzene 121.6 120.9 0.7
C3H5ClO Oxirane, (chloromethyl)- 119.0 121.8 -2.8
CH3CH2CH2CH3 Butane 113.8 113.1 0.7
CH2CHCH2CH3 1-Butene 125.4 125.3 0.1
CH2CHCH2CH3 1-Butene 112.1 112.4 -0.3
CH2CHCHCH2 1,3-Butadiene 122.9 122.2 0.7
CHCCH2CH3 1-Butyne 111.9 112.8 -0.9
CH2CHCHO Acrolein 120.3 120.8 -0.5
CH2CHCHO Acrolein 121.4 120.8 0.6
C2H5CN ethyl cyanide 111.7 112.5 -0.8
C3H3N acrylonitrile 122.6 122.7 -0.1
C4H2O3 Maleic Anhydride 107.8 108.1 -0.3
C6H5Br bromobenzene 117.4 121.5 -4.1
C6H5CH3 toluene 119.0 118.2 0.8
C6H5CH3 toluene 120.6 121.0 -0.4
C6H5CH3 toluene 120.2 120.1 0.0
C6H5CH3 toluene 119.4 119.5 -0.1
C6H5Cl chlorobenzene 120.4 121.3 -0.9
C6H5Cl chlorobenzene 119.5 119.0 0.5
C6H5Cl chlorobenzene 120.4 120.5 -0.1
C6H5Cl chlorobenzene 119.8 119.7 0.1
C6H10O cyclohexanone 115.3 115.6 -0.3
C6H10O cyclohexanone 111.5 112.7 -1.2
C6H10O cyclohexanone 110.8 112.0 -1.2
C5H12 Pentane 112.9 113.1 -0.2
CH2ClCH2CH2CH3 Butane, 1-chloro- 112.1 111.8 0.3
C3H2N2 Malononitrile 112.5 112.5 0.0
C4H5N Pyrrole 104.7 107.5 -2.8
C4H4O Furan 106.1 106.3 -0.2
C4H8S Thiophene, tetrahydro- 105.0 14.2 90.8
C4H4S Thiophene 112.4 112.4 0.0
C6H14 Hexane 111.9 113.2 -1.3
C5H9N Pentanenitrile 110.5 112.6 -2.1
C4H4N2 Succinonitrile 110.4 111.2 -0.8
C6H12 Cyclohexane 111.3 111.6 -0.3
C6H10 cyclohexene 123.3 123.4 -0.1
C6H10 cyclohexene 111.6 112.0 -0.4
C6H10 cyclohexene 110.3 110.7 -0.4
C5H5N Pyridine 118.6 118.5 0.1
C5H5N Pyridine 118.1 118.5 -0.4
C5H11N Piperidine 112.8 110.8 2.0
C5H11N Piperidine 109.3 110.6 -1.3
CH2CHCH3 Propene 124.8 125.1 -0.3
CH2C(CH3)CH3 1-Propene, 2-methyl- 115.3 117.0 -1.7
CH2C(CH3)CH3 1-Propene, 2-methyl- 122.4 121.5 0.9
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 123.9 124.0 -0.1
C3F6 hexafluoropropene 127.8 127.9 -0.1
C5H8O Cyclopentanone 110.5 108.0 2.5
C5H8O Cyclopentanone 104.5 105.1 -0.6
C5H8O Cyclopentanone 103.0 104.0 -1.0
C7H8 Norbornadiene 107.1 107.0 0.1
C7H8 Norbornadiene 91.9 91.3 0.6
C7H8 Norbornadiene 107.6 108.3 -0.7
C7H8 Norbornadiene 98.3 98.4 -0.1
CH3CH2CHO Propanal 113.8 114.8 -1.0
C4H9N Pyrrolidine 104.9 104.5 0.4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.7 -0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 127.0 -1.4
C5H8 Cyclopentene 106.3 105.4 0.9
C5H10O 2H-Pyran, tetrahydro- 109.6 110.1 -0.5
C5H10O 2H-Pyran, tetrahydro- 110.0 110.2 -0.2
C7H16 heptane 112.6 114.4 -1.8
C4H6 Bicyclo[1.1.0]butane 60.0 60.4 -0.4
C4H6 Bicyclo[1.1.0]butane 60.0 59.2 0.8
C4H6 Bicyclo[1.1.0]butane 98.3 98.8 -0.5
C5H8 Spiropentane 63.4 62.1 1.3
C12H8 biphenylene 115.0 115.8 -0.8
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 122.5 122.3 0.2
C8H8 cubane 90.0 90.0 0.0
C7H12 Norbornane 102.0 101.5 0.5
C7H12 Norbornane 93.4 94.4 -1.0
C7H12 Norbornane 102.7 103.1 -0.4
C7H12 Norbornane 109.0 108.4 0.6
C3H6S Thietane 95.6 96.3 -0.7
C4H4Se selenophene 114.6 115.0 -0.4
C3H4N2 1H-Pyrazole 104.5 104.9 -0.4
C4H4N2 Pyridazine 117.0 117.0 0.0
C6F6 hexafluorobenzene 120.0 120.0 -0.0
CH3CHFCH3 2-Fluoropropane 113.5 113.9 -0.5
C4H6O2 2,3-Butanedione 116.3 120.1 -3.8
C6H5F Fluorobenzene 123.4 122.5 0.9
C6H5F Fluorobenzene 117.9 118.3 -0.4
C6H5F Fluorobenzene 120.5 120.6 -0.1
C6H5F Fluorobenzene 119.8 119.8 0.0
C6H6 Fulvene 106.6 105.8 0.8
C6H6 Fulvene 107.7 108.2 -0.5
C6H6 Fulvene 109.0 108.9 0.1
C4H8O2 1,3-Dioxane 107.7 108.1 -0.4
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 110.9 109.7 1.2
C6H5CCH phenylacetylene 120.8 119.2 1.6
C6H5CCH phenylacetylene 119.8 120.2 -0.4
C6H5CCH phenylacetylene 119.9 120.3 -0.4
CH2ClCH2CH3 Propane, 1-chloro- 111.3 114.1 -2.8
CH2ClCH2CH3 Propane, 1-chloro- 113.9 114.1 -0.2
CH3CH(CH3)ONO Isopropyl nitrite 115.2 113.6 1.6
C6H4Cl2 1,3-dichlorobenzene 118.1 118.2 -0.1
C6H4Cl2 1,3-dichlorobenzene 122.3 121.6 0.7
C6H4Cl2 1,3-dichlorobenzene 118.1 118.7 -0.6
C6H4Cl2 1,3-dichlorobenzene 121.1 121.1 0.0
C5H6 1,3-Cyclopentadiene 101.0 103.5 -2.5
C5H10 1-Butene, 2-methyl- 125.2 121.7 3.5
C5H10 1-Butene, 2-methyl- 122.5 122.0 0.5
C5H10 1-Butene, 2-methyl- 116.0 113.5 2.5
CH2CHCHClCH3 1-Butene, 3-chloro- 122.9 123.7 -0.8
CH2CHCHClCH3 1-Butene, 3-chloro- 112.6 113.2 -0.6
C5H10O 2-Butanone, 3-methyl- 118.0 118.3 -0.3
C5H10O 2-Butanone, 3-methyl- 108.0 109.2 -1.2
C5H10O 2-Butanone, 3-methyl- 113.4 113.4 -0.0
C5H10O 2-Butanone, 3-methyl- 111.7 111.4 0.3
CH3CHCHCH3 2-Butene, (Z)- 125.4 129.7 -4.3
CH2CCHCH3 1,2-Butadiene 124.0 124.8 -0.8
C5H8 1,4-Pentadiene 125.5 124.9 0.6
C5H8 1,4-Pentadiene 108.9 111.9 -3.0
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.9 -0.9
C5H8 1,2-Butadiene, 3-methyl- 116.4 116.4 -0.0
C5H8 1,2-Butadiene, 3-methyl- 121.8 121.8 0.0
C4H10O Propane, 2-methoxy- 112.7 112.4 0.3
C6H12 (E)-3-methylpent-2-ene 124.5 128.4 -3.9
C6H12 (E)-3-methylpent-2-ene 111.8 113.9 -2.1
C5H6S Thiophene, 3-methyl- 123.0 124.0 -1.0
CH3CHCHCH3 2-Butene, (E)- 123.8 125.2 -1.4
C5H10 2-Pentene, (Z)- 127.4 127.7 -0.3
C5H10 2-Pentene, (Z)- 112.4 112.1 0.3
C4H5N (E)-2-Butenenitrile 123.2 122.7 0.5
C5H12O Butane, 1-methoxy- 111.1 112.6 -1.5
C6H8 1,4-Cyclohexadiene 123.0 123.5 -0.5
C8H8 cyclooctatetraene 126.6 46.7 79.8
C5H10 2-Pentene, (E)- 125.4 124.6 0.8
C5H10 2-Pentene, (E)- 115.6 116.2 -0.6
C6H6 Benzvalene 105.7 105.5 0.2
C2H3CCH 1-Buten-3-yne 123.1 124.2 -1.1
C2H3CCH 1-Buten-3-yne 177.9 178.6 -0.7
C5H8 Ethenylcyclopropane 120.1 119.7 0.4
C5H8 Ethenylcyclopropane 126.2 125.2 1.0
C6H8 Bicyclo[3.1.0]hex-2-ene 112.0 111.8 0.2
C6H8 Bicyclo[3.1.0]hex-2-ene 111.5 111.7 -0.2
C3H7N Cyclopropylamine 60.0 60.0 -0.0
CH2CHCH2F Allyl Fluoride 121.6 123.5 -1.9
C4H6 Cyclobutene 94.2 94.3 -0.1
C4H6 Cyclobutene 85.8 85.7 0.1
C6H8 Bicyclo[2.1.1]hex-2-ene 108.4 103.2 5.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 123.9 124.3 -0.4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 112.0 114.0 -2.0
CH2ClCCCl 1,3-dichloropropyne 182.7 179.8 2.9
C5H4O2 4-Cyclopentene-1,3-dione 110.4 111.0 -0.6
C5H8 Cyclobutane, methylene- 92.0 91.8 0.2
C4H6O Cyclobutanone 93.1 92.3 0.8
C4H6O Cyclobutanone 88.0 88.5 -0.5
C4H6O Cyclobutanone 90.9 90.6 0.3
C5H10S 2H-Thiopyran, tetrahydro- 112.3 112.7 -0.4
C5H10S 2H-Thiopyran, tetrahydro- 113.6 113.1 0.5
C5H10 Cyclopropane, 1,1-dimethyl- 115.6 114.5 1.1
C4H6S Thiophene, 2,5-dihydro- 116.8 117.1 -0.4
C3H5 Allyl radical 124.6 124.8 -0.2
C6H8 (Z)-hexa-1,3,5-triene 121.7 123.4 -1.7
C6H8 (Z)-hexa-1,3,5-triene 124.4 126.9 -2.5
C3H4 cyclopropene 50.8 50.9 -0.1
C3H4 cyclopropene 64.6 64.5 0.0
C4H6 1-Methylcyclopropene 152.8 72.4 80.4
CHOCHCHCH3 2-Butenal 125.6 121.1 4.6
C3H4O Cyclopropanone 57.7 57.3 0.4
C3H4O Cyclopropanone 64.6 65.4 -0.8
C3H4O Methylketene 122.6 123.5 -0.9
C4H6 Methylenecyclopropane 63.9 63.8 0.1
C4H6 Methylenecyclopropane 58.1 58.1 -0.0
C4H6 Methylenecyclopropane 148.1 148.1 -0.0
C5H6 Cyclopropylacetylene 119.3 119.8 -0.5
C3 carbon trimer 180.0 180.0 0.0
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 129.1 129.7 -0.6
C5H6 Propellane 95.1 95.8 -0.7
C5H6 Propellane 63.1 62.2 0.9

B97D3/6-311+G(3df,2p) 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
-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- -27.8
Most positive difference C4H8S Thiophene, tetrahydro- 90.8