pageid=1255 %>
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here:

Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
F2SO Thionyl Fluoride 92.8 93.4 -0.6
SF5Cl sulfur chloropentafluoride 88.4 89.5 -1.1

BLYP/aug-cc-pV(T+d)Z for aFSF

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


Differences greater than 0.1 are in the 0.1 bin. Differences less than -1.1 are in the -1.1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 2.22044604925031E-16 0.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SF5Cl sulfur chloropentafluoride -1.1
Most positive difference F2SO Thionyl Fluoride -0.6