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
H2CO Formaldehyde 116.1 116.6 -0.5
CH2F2 Methane, difluoro- 112.8 113.5 -0.7

QCISD(T)=FULL/aug-cc-pCVTZ for aHCH

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


Differences greater than 0.5 are in the 0.5 bin. Differences less than -0.7 are in the -0.7 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-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 0.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2F2 Methane, difluoro- -0.7
Most positive difference H2CO Formaldehyde -0.5