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
C2H4F2 1,2-difluoroethane 111.4 110.0 1.4
C2H4F2 1,2-difluoroethane 108.4 110.5 -2.1
C2H4F2 1,2-difluoroethane 111.3 109.8 1.5
HCCF Fluoroacetylene 180.0 180.0 0.0

CCSD=FULL/Sadlej_pVTZ for aHCC

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

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

  Species Name Difference (degrees)
Most negative difference C2H4F2 1,2-difluoroethane -2.1
Most positive difference C2H4F2 1,2-difluoroethane 1.5