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
C4H5N Pyrrole 109.8 109.9 -0.1
HCONHCH3 N-methylformamide 121.4 121.1 0.3

B2PLYP=FULLultrafine/6-31G(2df,p) for aCNC

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


Differences greater than 0.45 are in the 0.45 bin. Differences less than -0.15 are in the -0.15 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.15 -0.1 -0.05 0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H5N Pyrrole -0.1
Most positive difference HCONHCH3 N-methylformamide 0.3