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
C3H4N2 1H-Pyrazole 104.1 113.5 -9.4
C3H4N2 1H-Pyrazole 113.0 113.5 -0.5
C4H4N2 Pyridazine 119.3 118.3 1.0
C2H6N2O2 Dimethylnitroamine 116.2 114.0 2.2

MP2/CEP-121G for aCNN

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


Differences greater than 2 are in the 2 bin. Differences less than -10 are in the -10 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-10 -9 -8 -7 -6 -5 -4 -3 -2 -1 0 1 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H4N2 1H-Pyrazole -9.4
Most positive difference C2H6N2O2 Dimethylnitroamine 2.2