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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- 120.8 122.3 -1.5
CH2CF2 Ethene, 1,1-difluoro- 124.7 125.2 -0.5
C2F6 hexafluoroethane 109.5 109.1 0.4
C2H5F fluoroethane 109.7 110.3 -0.6
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.8 -0.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.3 1.8
CH3COF Acetyl fluoride 110.3 110.6 -0.3
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 123.1 -1.0
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 120.8 -1.5
HCCF Fluoroacetylene 180.0 180.0 0.0
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.7 -1.0
CH2CHCH2F Allyl Fluoride 110.9 110.3 0.6
CH2CHCH2F Allyl Fluoride 111.7 123.5 -11.8
C4F6 perfluorobutadiene 121.0 118.8 2.2
C2H4F2 1,2-difluoroethane 110.6 111.2 -0.6
F2CCCF2 tetrafluoroallene 125.8 125.4 0.4
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 109.6 2.3
CH3CHFCH3 2-Fluoropropane 108.1 108.3 -0.2
C6F6 hexafluorobenzene 120.0 120.0 -0.0
C2HF3 Trifluoroethylene 120.0 121.2 -1.2
C2HF3 Trifluoroethylene 124.0 124.8 -0.8
C2HF3 Trifluoroethylene 123.1 123.2 -0.1
CF3CN Acetonitrile, trifluoro- 109.7 110.7 -1.0
C3F6 hexafluoropropene 110.3 112.3 -2.0
C3F6 hexafluoropropene 120.0 127.9 -7.9
C3F6 hexafluoropropene 123.9 122.3 1.6
C2F4 Tetrafluoroethylene 123.8 121.1 2.7
CF2CCl2 difluorodichloroethylene 124.0 124.1 -0.1
C3F8 perfluoropropane 109.3 108.9 0.4
CF3COOH trifluoroacetic acid 109.5 110.2 -0.7
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.4 0.3

B97D3/6-311+G(3df,2p) for aCCF

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -11.8
Most positive difference C2F4 Tetrafluoroethylene 2.7