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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CH(NH2)COOH Alanine 111.6 111.3 0.3
C3H8O2 Propylene glycol 112.2 112.8 -0.6
CH3COCH3 Acetone 116.0 116.5 -0.5
C6H6 Benzene 120.0 120.0 -0.0
C3H8 Propane 112.4 112.9 -0.5
C3H6 Cyclopropane 60.0 60.0 -0.0
CH3CH(CH3)CH3 Isobutane 111.2 111.1 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 113.7 -1.0
CH3CHSHCH3 2-Propanethiol 113.6 112.5 1.1
C3F8 perfluoropropane 115.9 115.4 0.5
C5H8 1,3-Butadiene, 2-methyl- 121.4 119.8 1.6
C5H8 1,3-Butadiene, 2-methyl- 127.3 126.1 1.2
C5H8 1,3-Butadiene, 2-methyl- 121.0 121.6 -0.6
C5H6 1-Buten-3-yne, 2-methyl- 120.3 120.9 -0.6
CH3CHClCH2CH3 Butane, 2-chloro- 111.4 113.4 -2.0
CH2ClCHClCH3 Propane, 1,2-dichloro- 114.4 114.9 -0.5
C10H8 naphthalene 119.4 118.8 0.6
C3H5Cl3 Propane, 1,2,3-trichloro- 115.2 117.3 -2.1
C6H5NO2 Nitrobenzene 123.4 122.3 1.1
C6H5NO2 Nitrobenzene 117.7 118.5 -0.8
C6H5NO2 Nitrobenzene 120.5 120.2 0.3
C6H5NO2 Nitrobenzene 120.2 120.3 -0.1
C6H5CH2CH3 Ethylbenzene 111.8 112.9 -1.1
C6H4Cl2 1,4-dichlorobenzene 121.6 121.1 0.5
C3H5ClO Oxirane, (chloromethyl)- 119.0 121.2 -2.2
CH3CH2CH2CH3 Butane 113.8 113.2 0.6
CH2CHCH2CH3 1-Butene 125.4 125.4 -0.0
CH2CHCH2CH3 1-Butene 112.1 112.7 -0.6
CH2CHCHCH2 1,3-Butadiene 122.9 124.3 -1.4
CHCCH2CH3 1-Butyne 111.9 113.0 -1.1
CH2CHCHO Acrolein 120.3 121.0 -0.7
CH2CHCHO Acrolein 121.4 121.0 0.4
C2H5CN ethyl cyanide 111.7 112.6 -0.9
C3H3N acrylonitrile 122.6 122.9 -0.3
C3H6O 2-Propen-1-ol 123.9 124.5 -0.6
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 120.2 120.2 0.0
C6H5CH3 toluene 119.4 119.4 -0.1
C6H5Cl chlorobenzene 120.4 121.4 -1.0
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 115.3 115.1 0.2
C6H10O cyclohexanone 111.5 111.9 -0.4
C6H10O cyclohexanone 110.8 111.6 -0.8
C5H12 Pentane 112.9 113.2 -0.3
CH2ClCH2CH2CH3 Butane, 1-chloro- 112.1 111.7 0.4
C3H2N2 Malononitrile 112.5 112.8 -0.3
C4H5N Pyrrole 104.7 107.4 -2.7
C4H4O Furan 106.1 106.1 0.0
C4H4S Thiophene 112.4 112.7 -0.3
C6H14 Hexane 111.9 113.2 -1.3
C5H9N Pentanenitrile 110.5 112.7 -2.2
C4H4N2 Succinonitrile 110.4 111.3 -0.9
C6H12 Cyclohexane 111.3 111.5 -0.2
C6H10 cyclohexene 123.3 123.6 -0.3
C6H10 cyclohexene 111.6 112.0 -0.4
C6H10 cyclohexene 110.3 111.0 -0.7
C5H5N Pyridine 118.6 118.5 0.1
C5H5N Pyridine 118.1 118.4 -0.3
C5H11N Piperidine 112.8 110.8 2.0
C5H11N Piperidine 109.3 110.6 -1.3
CH2CHCH3 Propene 124.8 125.2 -0.4
CH2C(CH3)CH3 1-Propene, 2-methyl- 115.3 115.8 -0.5
CH2C(CH3)CH3 1-Propene, 2-methyl- 122.4 122.1 0.3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 123.9 124.0 -0.1
C3F6 hexafluoropropene 127.8 127.3 0.5
C5H8O Cyclopentanone 110.5 108.4 2.1
C5H8O Cyclopentanone 104.5 104.9 -0.4
C5H8O Cyclopentanone 103.0 104.1 -1.1
C7H8 Norbornadiene 107.1 107.1 0.0
C7H8 Norbornadiene 91.9 92.1 -0.2
C7H8 Norbornadiene 107.6 107.5 0.1
C7H8 Norbornadiene 98.3 98.3 0.0
CH3CH2CHO Propanal 113.8 113.9 -0.1
C4H9N Pyrrolidine 104.9 104.4 0.5
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 124.0 -0.5
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 127.2 -1.6
C5H8 Cyclopentene 106.3 105.6 0.7
C5H10O 2H-Pyran, tetrahydro- 109.6 110.1 -0.5
C5H10O 2H-Pyran, tetrahydro- 110.0 110.2 -0.2
C7H16 heptane 112.6 113.6 -1.0
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
C4H6 Bicyclo[1.1.0]butane 60.0 59.8 0.2
C4H6 Bicyclo[1.1.0]butane 98.3 98.8 -0.5
C5H8 Spiropentane 63.4 62.0 1.4
C12H8 biphenylene 115.0 115.9 -0.9
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 122.5 122.3 0.2
C10H8 Azulene 109.7 109.9 -0.3
C10H8 Azulene 108.4 108.5 -0.1
C10H8 Azulene 106.8 106.5 0.2
C10H8 Azulene 128.4 127.3 1.0
C10H8 Azulene 128.1 129.1 -1.0
C10H8 Azulene 128.7 128.7 0.0
C10H8 Azulene 129.8 129.8 -0.0
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 109.0 108.5 0.5
C3H6S Thietane 95.6 96.6 -1.0
C4H4Se selenophene 114.6 114.9 -0.3
C3H4N2 1H-Pyrazole 104.5 104.5 -0.0
C4H4N2 Pyridazine 117.0 116.8 0.2
C6F6 hexafluorobenzene 120.0 120.0 -0.0
CH3CHFCH3 2-Fluoropropane 113.5 114.1 -0.6
C4H6O2 2,3-Butanedione 116.3 116.4 -0.1
C6H5F Fluorobenzene 123.4 122.3 1.1
C6H5F Fluorobenzene 117.9 118.5 -0.6
C6H5F Fluorobenzene 120.5 120.5 0.0
C6H5F Fluorobenzene 119.8 119.8 -0.0
C3H8O2 1,3-Propanediol 112.0 113.3 -1.3
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 108.7 -1.0
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 110.9 111.8 -0.9
C6H5CCH phenylacetylene 120.8 119.1 1.7
C6H5CCH phenylacetylene 119.8 120.3 -0.5
C6H5CCH phenylacetylene 119.9 120.3 -0.4
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.3 0.0
CH2ClCH2CH3 Propane, 1-chloro- 113.9 111.3 2.6
CH3CH(CH3)ONO Isopropyl nitrite 115.2 113.7 1.5
C6H4Cl2 1,3-dichlorobenzene 118.1 118.1 -0.0
C6H4Cl2 1,3-dichlorobenzene 122.3 121.7 0.6
C6H4Cl2 1,3-dichlorobenzene 118.1 118.8 -0.7
C6H4Cl2 1,3-dichlorobenzene 121.1 121.0 0.1
C5H6 1,3-Cyclopentadiene 101.0 103.2 -2.2
C5H10 1-Butene, 2-methyl- 125.2 121.5 3.7
C5H10 1-Butene, 2-methyl- 122.5 121.7 0.8
C5H10 1-Butene, 2-methyl- 116.0 114.0 2.0
CH2CHCHClCH3 1-Butene, 3-chloro- 122.9 123.8 -0.9
CH2CHCHClCH3 1-Butene, 3-chloro- 112.6 113.5 -0.9
CH3CHCHCH3 2-Butene, (Z)- 125.4 127.9 -2.5
CH2CCHCH3 1,2-Butadiene 124.0 124.9 -0.9
C5H8 1,4-Pentadiene 125.5 125.0 0.5
C5H8 1,4-Pentadiene 108.9 112.2 -3.3
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.9 -0.9
C5H8 1,2-Butadiene, 3-methyl- 116.4 116.6 -0.2
C5H8 1,2-Butadiene, 3-methyl- 121.8 121.7 0.1
C4H10O Propane, 2-methoxy- 112.7 112.5 0.2
C6H12 (E)-3-methylpent-2-ene 124.5 128.8 -4.3
C6H12 (E)-3-methylpent-2-ene 111.8 114.2 -2.4
C5H6S Thiophene, 3-methyl- 123.0 123.9 -0.9
CH3CHCHCH3 2-Butene, (E)- 123.8 125.3 -1.5
C5H10 2-Pentene, (Z)- 127.4 128.1 -0.7
C5H10 2-Pentene, (Z)- 112.4 112.4 -0.0
C4H5N (E)-2-Butenenitrile 123.2 122.9 0.3
C5H12O Butane, 1-methoxy- 111.1 112.9 -1.8
C6H8 1,4-Cyclohexadiene 123.0 123.6 -0.6
C8H8 cyclooctatetraene 126.6 127.7 -1.1
C5H10 2-Pentene, (E)- 125.4 124.8 0.6
C5H10 2-Pentene, (E)- 115.6 116.0 -0.4
C6H6 Benzvalene 105.7 105.6 0.1
C4F6 perfluorobutadiene 125.8 126.5 -0.7
C2H3CCH 1-Buten-3-yne 123.1 124.4 -1.3
C2H3CCH 1-Buten-3-yne 177.9 178.1 -0.2
C5H8 Ethenylcyclopropane 120.1 120.0 0.1
C5H8 Ethenylcyclopropane 126.2 125.3 0.9
C6H8 Bicyclo[3.1.0]hex-2-ene 112.0 111.8 0.2
C6H8 Bicyclo[3.1.0]hex-2-ene 111.5 112.1 -0.6
C3H7N Cyclopropylamine 60.0 59.9 0.1
CH2CHCH2F Allyl Fluoride 124.6 124.3 0.3
CH2CHCH2F Allyl Fluoride 121.6 111.5 10.1
C4H6 Cyclobutene 94.2 94.4 -0.2
C4H6 Cyclobutene 85.8 85.6 0.2
C6H8 Bicyclo[2.1.1]hex-2-ene 108.4 103.3 5.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 123.9 124.5 -0.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 112.0 114.2 -2.2
CH2ClCCCl 1,3-dichloropropyne 182.7 179.5 3.2
C5H4O2 4-Cyclopentene-1,3-dione 110.4 110.8 -0.4
C5H8 Cyclobutane, methylene- 92.0 91.9 0.1
C4H6O Cyclobutanone 93.1 92.4 0.7
C4H6O Cyclobutanone 88.0 88.3 -0.3
C4H6O Cyclobutanone 90.9 90.8 0.1
C5H10S 2H-Thiopyran, tetrahydro- 112.3 112.8 -0.5
C5H10S 2H-Thiopyran, tetrahydro- 113.6 113.4 0.2
C5H10 Cyclopropane, 1,1-dimethyl- 115.6 114.4 1.2
C4H6S Thiophene, 2,5-dihydro- 116.8 117.2 -0.5
C3H5 Allyl radical 124.6 125.1 -0.5
C6H8 (Z)-hexa-1,3,5-triene 121.7 123.6 -1.9
C6H8 (Z)-hexa-1,3,5-triene 124.4 127.1 -2.7
C3H4 cyclopropene 50.8 50.8 0.0
C3H4 cyclopropene 64.6 64.6 -0.0
C4H6 1-Methylcyclopropene 152.8 72.7 80.1
CHOCHCHCH3 2-Butenal 125.6 121.2 4.5
C3H4O Cyclopropanone 57.7 57.8 -0.1
C3H4O Cyclopropanone 64.6 64.4 0.2
C3H4O Methylketene 122.6 123.6 -1.0
C4H6 Methylenecyclopropane 63.9 63.2 0.7
C4H6 Methylenecyclopropane 58.1 58.4 -0.4
C4H6 Methylenecyclopropane 148.1 148.4 -0.4
C5H6 Cyclopropylacetylene 119.3 120.2 -0.9
C3 carbon trimer 180.0 180.0 0.0
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 129.1 129.9 -0.8
C5H6 Propellane 95.1 95.4 -0.3
C5H6 Propellane 63.1 62.7 0.4

B3LYP/6-31G* for aCCC

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


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 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
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H12 (E)-3-methylpent-2-ene -4.3
Most positive difference C4H6 1-Methylcyclopropene 80.1