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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H8 Propane 112.4 112.4 -0.0
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 113.0 -0.3
C6H4Cl2 1,4-dichlorobenzene 121.6 120.9 0.7
CH3CH2CH2CH3 Butane 113.8 112.9 0.9
CH2CHCH2CH3 1-Butene 125.4 124.7 0.7
CH2CHCH2CH3 1-Butene 112.1 112.2 -0.1
CHCCH2CH3 1-Butyne 111.9 112.3 -0.4
CH2CHCHO Acrolein 120.3 120.7 -0.4
CH2CHCHO Acrolein 121.4 120.7 0.7
C2H5CN ethyl cyanide 111.7 112.0 -0.3
C3H6O 2-Propen-1-ol 123.9 123.8 0.1
C4H5N Pyrrole 104.7 107.3 -2.6
CH2CHCH3 Propene 124.8 124.6 0.2
C3F6 hexafluoropropene 127.8 127.7 0.1
C5H8O Cyclopentanone 110.5 108.6 1.9
C5H8O Cyclopentanone 104.5 104.4 0.1
C5H8O Cyclopentanone 103.0 103.7 -0.7
CH3CH2CHO Propanal 113.8 113.8 -0.0
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.3 0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.5 -0.9
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 98.2 0.1
C12H8 biphenylene 115.0 115.6 -0.6
C12H8 biphenylene 122.5 122.0 0.5
C12H8 biphenylene 122.5 122.4 0.1
C10H8 Azulene 109.7 110.0 -0.3
C10H8 Azulene 108.4 108.5 -0.0
C10H8 Azulene 106.8 106.6 0.2
C10H8 Azulene 128.4 127.5 0.8
C10H8 Azulene 128.1 128.7 -0.7
C10H8 Azulene 128.7 128.8 -0.1
C10H8 Azulene 129.8 129.9 -0.1
C4H4Se selenophene 114.6 114.7 -0.1
CH3CHFCH3 2-Fluoropropane 113.5 113.7 -0.2
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 113.2 -0.2
C6H6 Benzvalene 105.7 105.5 0.2
C5H8 Ethenylcyclopropane 120.1 119.4 0.7
C5H8 Ethenylcyclopropane 126.2 124.4 1.8
CH2CHCH2F Allyl Fluoride 121.6 123.1 -1.5
CH2ClCCCl 1,3-dichloropropyne 182.7 176.6 6.1
C3H5 Allyl radical 124.6 124.2 0.4
C3H4 cyclopropene 50.8 50.8 0.1
C3H4 cyclopropene 64.6 64.6 -0.0
C4H6 1-Methylcyclopropene 152.8 72.7 80.1
C5H6 Propellane 95.1 95.3 -0.2
C5H6 Propellane 63.1 62.8 0.3

CCSD=FULL/TZVP 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 50
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 C4H5N Pyrrole -2.6
Most positive difference C4H6 1-Methylcyclopropene 80.1