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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH(NH2)COOH Alanine 111.6 111.3 0.3
C3H8 Propane 112.4 112.6 -0.2
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 113.2 -0.5
C10H8 naphthalene 119.4 119.0 0.4
C6H4Cl2 1,4-dichlorobenzene 121.6 120.8 0.8
CH3CH2CH2CH3 Butane 113.8 113.0 0.8
CH2CHCH2CH3 1-Butene 125.4 125.1 0.3
CH2CHCH2CH3 1-Butene 112.1 112.3 -0.2
CHCCH2CH3 1-Butyne 111.9 112.6 -0.7
CH2CHCHO Acrolein 120.3 121.1 -0.8
CH2CHCHO Acrolein 121.4 121.1 0.3
C2H5CN ethyl cyanide 111.7 112.2 -0.5
C3H6O 2-Propen-1-ol 123.9 124.3 -0.4
C6H5Cl chlorobenzene 120.4 121.2 -0.8
C6H5Cl chlorobenzene 119.5 119.1 0.4
C6H5Cl chlorobenzene 120.4 120.4 -0.0
C6H5Cl chlorobenzene 119.8 119.7 0.1
C6H10O cyclohexanone 115.3 115.0 0.3
C6H10O cyclohexanone 111.5 111.3 0.2
C6H10O cyclohexanone 110.8 111.5 -0.7
C3H2N2 Malononitrile 112.5 112.3 0.2
C4H5N Pyrrole 104.7 107.2 -2.5
C6H10 cyclohexene 123.3 123.5 -0.2
C6H10 cyclohexene 111.6 111.7 -0.1
C6H10 cyclohexene 110.3 110.7 -0.4
CH2CHCH3 Propene 124.8 124.9 -0.1
C3F6 hexafluoropropene 127.8 127.6 0.2
C5H8O Cyclopentanone 110.5 108.5 2.0
C5H8O Cyclopentanone 104.5 104.6 -0.1
C5H8O Cyclopentanone 103.0 103.8 -0.8
C7H8 Norbornadiene 107.1 107.1 0.0
C7H8 Norbornadiene 91.9 92.2 -0.3
C7H8 Norbornadiene 107.6 107.1 0.5
C7H8 Norbornadiene 98.3 98.4 -0.1
CH3CH2CHO Propanal 113.8 113.6 0.2
C4H9N Pyrrolidine 104.9 104.3 0.6
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.3 0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.7 -1.1
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 98.4 -0.1
C12H8 biphenylene 115.0 115.7 -0.7
C12H8 biphenylene 122.5 121.9 0.6
C12H8 biphenylene 122.5 122.4 0.1
C10H8 Azulene 109.7 110.0 -0.4
C10H8 Azulene 108.4 108.3 0.1
C10H8 Azulene 106.8 106.7 0.1
C10H8 Azulene 128.4 127.4 0.9
C10H8 Azulene 128.1 129.0 -0.9
C10H8 Azulene 128.7 128.6 0.1
C10H8 Azulene 129.8 130.0 -0.2
C4H4Se selenophene 114.6 114.7 -0.1
CH3CHFCH3 2-Fluoropropane 113.5 113.9 -0.4
C4H6O2 2,3-Butanedione 116.3 116.5 -0.2
C6H5F Fluorobenzene 123.4 122.2 1.2
C6H5F Fluorobenzene 117.9 118.6 -0.7
C6H5F Fluorobenzene 120.5 120.5 0.0
C6H5F Fluorobenzene 119.8 119.7 0.1
C3H8O2 1,3-Propanediol 112.0 113.2 -1.2
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 108.5 -0.8
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.3 -0.0
CH2ClCH2CH3 Propane, 1-chloro- 113.9 111.3 2.6
C6H4Cl2 1,3-dichlorobenzene 118.1 118.5 -0.4
C6H4Cl2 1,3-dichlorobenzene 122.3 121.4 0.9
C6H4Cl2 1,3-dichlorobenzene 118.1 118.9 -0.8
C6H4Cl2 1,3-dichlorobenzene 121.1 120.9 0.2
C5H8 1,4-Pentadiene 125.5 124.9 0.6
C5H8 1,4-Pentadiene 108.9 111.6 -2.7
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.2 -0.2
C6H6 Benzvalene 105.7 105.5 0.2
C2H3CCH 1-Buten-3-yne 123.1 123.5 -0.4
C2H3CCH 1-Buten-3-yne 177.9 178.3 -0.4
C5H8 Ethenylcyclopropane 120.1 119.6 0.5
C5H8 Ethenylcyclopropane 126.2 124.9 1.3
CH2CHCH2F Allyl Fluoride 124.6 124.5 0.1
CH2CHCH2F Allyl Fluoride 121.6 111.6 10.1
CH2ClCCCl 1,3-dichloropropyne 182.7 177.3 5.4
C5H4O2 4-Cyclopentene-1,3-dione 110.4 110.8 -0.4
C5H10S 2H-Thiopyran, tetrahydro- 112.3 112.7 -0.4
C5H10S 2H-Thiopyran, tetrahydro- 113.6 113.1 0.5
C3H5 Allyl radical 124.6 124.6 0.0
C3H4 cyclopropene 50.8 50.7 0.1
C3H4 cyclopropene 64.6 64.6 -0.1
C4H6 1-Methylcyclopropene 152.8 72.7 80.1
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 95.6 -0.5
C5H6 Propellane 63.1 62.4 0.7

CISD/6-311G* 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 90
histogram chart 80 histogram chart
histogram chart 70 histogram chart
histogram chart 60 histogram chart
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 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 C5H8 1,4-Pentadiene -2.7
Most positive difference C4H6 1-Methylcyclopropene 80.1