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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3COCH3 Acetone 116.0 116.6 -0.6
C3H8 Propane 112.4 112.8 -0.4
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CH2CH2CH3 Butane 113.8 113.2 0.6
C5H12 Pentane 112.9 113.2 -0.3
C6H14 Hexane 111.9 113.2 -1.3
C5H5N Pyridine 118.6 118.5 0.1
C5H5N Pyridine 118.1 118.4 -0.3
C6H5F Fluorobenzene 123.4 122.6 0.8
C6H5F Fluorobenzene 117.9 118.3 -0.4
C6H5F Fluorobenzene 120.5 120.6 -0.1
C6H5F Fluorobenzene 119.8 119.7 0.1

B3LYP/Sadlej_pVTZ for aCCC

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H14 Hexane -1.3
Most positive difference C6H5F Fluorobenzene 0.8