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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 110.0 114.1 -4.1
CH2F2 Methane, difluoro- 108.9 109.8 -1.0
CH3CHF2 Ethane, 1,1-difluoro- 108.5 109.2 -0.7
CHF3 Methane, trifluoro- 110.3 110.2 0.2
CH2FI fluoroiodomethane 109.7 110.6 -1.0
CH3F Methyl fluoride 108.7 111.0 -2.3
CHFClBr fluorochlorobromomethane 108.8 111.1 -2.3
C2H4F2 1,2-difluoroethane 108.2 107.7 0.5
C2H4F2 1,2-difluoroethane 109.6 110.4 -0.8
C2H4F2 1,2-difluoroethane 107.8 110.5 -2.7
CH2CHCH2F Allyl Fluoride 107.4 110.3 -2.9

M06-2X/STO-3G for aHCF

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHF Ethene, fluoro- -4.1
Most positive difference C2H4F2 1,2-difluoroethane 0.5