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 118.4 118.8 -0.4
N2H4 Hydrazine 108.9 113.2 -4.3
HN3 hydrogen azide 114.1 110.8 3.3
N2H2 (E)-diazene 106.9 107.5 -0.6

PBEPBE/Def2TZVPP for aHNN

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 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
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference N2H4 Hydrazine -4.3
Most positive difference HN3 hydrogen azide 3.3