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
N2H4 Hydrazine 108.9 100.1 8.7
HN3 hydrogen azide 114.1 102.5 11.6
N2H2 (E)-diazene 106.9 102.3 4.5

HSEh1PBE/STO-3G for aHNN

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


Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 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
-1 0 1 2 3 4 5 6 7 8 9 10 11
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference N2H2 (E)-diazene 4.5
Most positive difference HN3 hydrogen azide 11.6