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18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 120.8 122.2 -1.4
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.1 0.6
CH2CF2 Ethene, 1,1-difluoro- 124.7 124.2 0.5
CF3COOH trifluoroacetic acid 109.5 110.4 -0.9
CF2CCl2 difluorodichloroethylene 124.0 124.2 -0.2
C3F6 hexafluoropropene 123.9 122.6 1.3
C3F6 hexafluoropropene 120.0 127.5 -7.5
C3F6 hexafluoropropene 110.3 111.8 -1.5
C2H5F fluoroethane 109.7 110.1 -0.4
C2HF3 Trifluoroethylene 123.1 122.8 0.3
C2HF3 Trifluoroethylene 124.0 125.2 -1.2
C2HF3 Trifluoroethylene 120.0 120.6 -0.6
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.7 -0.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.4 1.7
CH3CHFCH3 2-Fluoropropane 108.1 108.2 -0.1
F2CCCF2 tetrafluoroallene 125.8 125.2 0.6
CH3COF Acetyl fluoride 110.3 110.5 -0.2
C2H4F2 1,2-difluoroethane 110.6 110.4 0.2
C4F6 perfluorobutadiene 124.5 122.7 1.8
CH2CHCH2F Allyl Fluoride 111.7 111.4 0.2
CH2CHCH2F Allyl Fluoride 110.9 120.9 -10.0
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 122.7 -0.6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 120.2 -0.9
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.7 -1.0
HCCF Fluoroacetylene 180.0 180.0 0.0

QCISD/cc-pVTZ for aCCF

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


Differences greater than 1 are in the 1 bin. Differences less than -11 are in the -11 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart 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
-11 -10 -9 -8 -7 -6 -5 -4 -3 -2 -1 0 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -10.0
Most positive difference C4F6 perfluorobutadiene 1.8