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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
CH2CHCHO Acrolein 120.3 120.3 0.0
CH2CHCHO Acrolein 121.4 120.3 1.1
C2H5CN ethyl cyanide 111.7 111.8 -0.1
C4H5N Pyrrole 104.7 107.4 -2.7
CH2CHCH3 Propene 124.8 124.5 0.3
C4H6 Bicyclo[1.1.0]butane 60.0 60.0 -0.0
C4H6 Bicyclo[1.1.0]butane 60.0 60.0 0.0
C4H6 Bicyclo[1.1.0]butane 98.3 98.2 0.1
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH2ClCHCHCH3 2-Butene, 1-chloro- 125.3 127.2 -1.9
CH2CHCH2F Allyl Fluoride 124.6 124.3 0.2
CH2CHCH2F Allyl Fluoride 121.6 111.3 10.3
CH2ClCCCl 1,3-dichloropropyne 182.7 179.7 3.0
C3H5 Allyl radical 124.6 124.3 0.3
C3H4 cyclopropene 50.8 50.9 -0.0
C3H4 cyclopropene 64.6 64.6 0.0

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

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-4 -2 0 2 4 6 8 10 12 14 16 18 20
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H5N Pyrrole -2.7
Most positive difference CH2CHCH2F Allyl Fluoride 10.3