return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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- 120.8 121.9 -1.1
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.3 0.4
CH2CF2 Ethene, 1,1-difluoro- 124.7 125.3 -0.6
C2F6 hexafluoroethane 109.5 110.0 -0.5
CF2CCl2 difluorodichloroethylene 124.0 124.3 -0.3
C2F4 Tetrafluoroethylene 123.8 123.4 0.4
C3F6 hexafluoropropene 123.9 122.5 1.4
C3F6 hexafluoropropene 120.0 128.3 -8.3
C3F6 hexafluoropropene 110.3 112.1 -1.8
CF3CN Acetonitrile, trifluoro- 109.7 110.5 -0.8
CH3CHFCH3 2-Fluoropropane 108.1 107.8 0.4
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 112.1 -0.2
F2CCCF2 tetrafluoroallene 125.8 125.5 0.2
CH3COF Acetyl fluoride 110.3 110.1 0.2
C2H4F2 1,2-difluoroethane 110.6 110.7 -0.1
CH2CHCH2F Allyl Fluoride 111.7 123.8 -12.1
CH2CHCH2F Allyl Fluoride 110.9 109.6 1.3
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.6 -0.9
HCCF Fluoroacetylene 180.0 180.0 0.0

BLYP/aug-cc-pVDZ for aCCF

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 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 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -12.1
Most positive difference C3F6 hexafluoropropene 1.4