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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C6H6 Benzene 120.0 120.0 -0.0
C3H6 Cyclopropane 60.0 60.0 -0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 113.3 -0.6
CH3CH2CH2CH3 Butane 113.8 112.7 1.1
CH2CHCH2CH3 1-Butene 125.4 124.7 0.7
CH2CHCH2CH3 1-Butene 112.1 111.9 0.2
CHCCH2CH3 1-Butyne 111.9 112.2 -0.3
CH2CHCHO Acrolein 120.3 120.3 -0.0
CH2CHCHO Acrolein 121.4 120.3 1.1
C2H5CN ethyl cyanide 111.7 111.8 -0.2
CH2CHCH3 Propene 124.8 124.6 0.2
C5H8O Cyclopentanone 110.5 108.6 1.9
C5H8O Cyclopentanone 104.5 104.3 0.2
C5H8O Cyclopentanone 103.0 103.5 -0.5
CH3CH2CHO Propanal 113.8 113.7 0.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 123.5 123.6 -0.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 125.6 126.1 -0.5
C4H6 Bicyclo[1.1.0]butane 60.0 59.8 0.2
C4H6 Bicyclo[1.1.0]butane 60.0 60.3 -0.3
C4H6 Bicyclo[1.1.0]butane 98.3 98.3 0.0
C4H4Se selenophene 114.6 114.5 0.1
CH3CHFCH3 2-Fluoropropane 113.5 114.0 -0.5
C3O2 Carbon suboxide 178.3 180.0 -1.7
C6H6 Benzvalene 105.7 105.4 0.3
C4F6 perfluorobutadiene 125.8 126.8 -1.0
C5H8 Ethenylcyclopropane 120.1 119.0 1.1
C5H8 Ethenylcyclopropane 126.2 124.6 1.6
CH2CHCH2F Allyl Fluoride 121.6 122.9 -1.2
CH2ClCCCl 1,3-dichloropropyne 182.7 176.4 6.3
C3H5 Allyl radical 124.6 124.2 0.4
C3H4 cyclopropene 50.8 51.1 -0.2
C3H4 cyclopropene 64.6 64.5 0.1
C5H6 Propellane 95.1 94.7 0.4
C5H6 Propellane 63.1 63.7 -0.6

CCSD(T)/aug-cc-pVDZ for aCCC

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3O2 Carbon suboxide -1.7
Most positive difference CH2ClCCCl 1,3-dichloropropyne 6.3