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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 111.6 109.6 2.0
CH3COCH3 Acetone 116.0 114.0 2.0
C6H6 Benzene 120.0 120.0 0.0
C3H8 Propane 112.4 111.6 0.8
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 112.8 -0.1
C3F8 perfluoropropane 115.9 113.5 2.4
C10H8 naphthalene 119.4 118.9 0.5
C6H5CH2CH3 Ethylbenzene 111.8 110.7 1.1
C6H5CN phenyl cyanide 121.6 119.8 1.8
C6H5CN phenyl cyanide 119.0 119.8 -0.8
C6H5CN phenyl cyanide 120.1 120.3 -0.2
C6H5CN phenyl cyanide 120.1 120.0 0.0
C6H4Cl2 1,4-dichlorobenzene 121.6 121.0 0.6
CH3CH2CH2CH3 Butane 113.8 112.1 1.7
CH2CHCH2CH3 1-Butene 125.4 124.7 0.7
CH2CHCH2CH3 1-Butene 112.1 111.2 0.9
CHCCH2CH3 1-Butyne 111.9 111.8 0.1
CH2CHCHO Acrolein 120.3 120.4 -0.1
CH2CHCHO Acrolein 121.4 120.4 1.0
C2H5CN ethyl cyanide 111.7 111.8 -0.1
C3H6O 2-Propen-1-ol 123.9 124.4 -0.5
C4H2O3 Maleic Anhydride 107.8 109.1 -1.3
C6H5Br bromobenzene 117.4 121.2 -3.8
C6H10O cyclohexanone 115.3 112.9 2.4
C6H10O cyclohexanone 111.5 110.4 1.1
C6H10O cyclohexanone 110.8 110.5 0.3
C3H2N2 Malononitrile 112.5 112.4 0.1
C4H5N Pyrrole 104.7 107.7 -3.0
C4H4O Furan 106.1 107.0 -0.9
C6H12 Cyclohexane 111.3 110.6 0.6
CH2CHCH3 Propene 124.8 124.6 0.2
C3F6 hexafluoropropene 127.8 124.2 3.6
C5H8O Cyclopentanone 110.5 107.5 3.0
C5H8O Cyclopentanone 104.5 105.0 -0.5
C5H8O Cyclopentanone 103.0 103.4 -0.4
C7H8 Norbornadiene 107.1 107.3 -0.2
C7H8 Norbornadiene 91.9 92.4 -0.5
C7H8 Norbornadiene 107.6 106.2 1.4
C7H8 Norbornadiene 98.3 98.4 -0.1
CH3CH2CHO Propanal 113.8 111.6 2.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 124.3 -0.8
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.2 -0.6
C7H16 heptane 112.6 112.7 -0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
C4H6 Bicyclo[1.1.0]butane 60.0 59.7 0.3
C4H6 Bicyclo[1.1.0]butane 98.3 97.4 0.9
C12H8 biphenylene 115.0 115.9 -0.9
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 122.5 122.2 0.3
C10H8 Azulene 109.7 109.9 -0.2
C10H8 Azulene 108.4 108.6 -0.2
C10H8 Azulene 106.8 106.5 0.3
C10H8 Azulene 128.4 127.4 0.9
C10H8 Azulene 128.1 128.8 -0.7
C10H8 Azulene 128.7 128.8 -0.1
C10H8 Azulene 129.8 130.0 -0.1
C8H8 cubane 90.0 90.0 0.0
C7H12 Norbornane 102.0 101.7 0.3
C7H12 Norbornane 93.4 94.7 -1.3
C7H12 Norbornane 102.7 103.2 -0.5
C7H12 Norbornane 109.0 107.3 1.7
C4H4Se selenophene 114.6 114.9 -0.3
C6F6 hexafluorobenzene 120.0 120.0 0.0
CH3CHFCH3 2-Fluoropropane 113.5 112.5 1.0
C6H6 Fulvene 106.6 106.3 0.4
C6H6 Fulvene 107.7 107.8 -0.1
C6H6 Fulvene 109.0 109.0 -0.1
C3H8O2 1,3-Propanediol 112.0 110.9 1.1
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 108.5 -0.8
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- 111.3 112.7 -1.4
CH2ClCH2CH3 Propane, 1-chloro- 113.9 112.7 1.2
C6H4Cl2 1,3-dichlorobenzene 118.1 118.3 -0.2
C6H4Cl2 1,3-dichlorobenzene 122.3 121.6 0.7
C6H4Cl2 1,3-dichlorobenzene 118.1 118.9 -0.8
C6H4Cl2 1,3-dichlorobenzene 121.1 120.9 0.2
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.7 -0.7
C6H6 Benzvalene 105.7 106.0 -0.3
C4F6 perfluorobutadiene 125.8 124.4 1.4
C5H8 Ethenylcyclopropane 120.1 118.3 1.8
C5H8 Ethenylcyclopropane 126.2 125.4 0.8
CH2CHCH2F Allyl Fluoride 124.6 121.1 3.5
CH2CHCH2F Allyl Fluoride 121.6 110.5 11.1
CH2ClCCCl 1,3-dichloropropyne 182.7 179.4 3.3
C5H4O2 4-Cyclopentene-1,3-dione 110.4 111.2 -0.8
C3H5 Allyl radical 124.6 124.8 -0.2
C3H4 cyclopropene 50.8 50.4 0.4
C3H4 cyclopropene 64.6 64.8 -0.2
C4H6 1-Methylcyclopropene 152.8 72.9 79.9
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 93.7 1.4
C5H6 Propellane 63.1 65.2 -2.1

PBEPBE/3-21G* 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 100
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
-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 C6H5Br bromobenzene -3.8
Most positive difference C4H6 1-Methylcyclopropene 79.9