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
CH2Cl2 Methylene chloride 112.1 112.4 -0.3
CH2F2 Methane, difluoro- 112.8 113.5 -0.7
C2H4F2 1,2-difluoroethane 110.0 110.7 -0.7
C2H4F2 1,2-difluoroethane 109.1 109.8 -0.7

B2PLYP=FULLultrafine/Sadlej_pVTZ for aHCH

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


Differences greater than 0.4 are in the 0.4 bin. Differences less than -0.8 are in the -0.8 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart
-0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 1.11022302462516E-16 0.1 0.2 0.3 0.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H4F2 1,2-difluoroethane -0.7
Most positive difference CH2Cl2 Methylene chloride -0.3