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 118.4 119.5 -1.1
N2H4 Hydrazine 108.9 99.8 9.0
HN3 hydrogen azide 114.1 102.0 12.1
N2H2 (E)-diazene 106.9 102.1 4.7

B3LYP/STO-3G for aHNN

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


Differences greater than 22 are in the 22 bin. Differences less than -2 are in the -2 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
-2 0 2 4 6 8 10 12 14 16 18 20 22
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H4N2 1H-Pyrazole -1.1
Most positive difference HN3 hydrogen azide 12.1