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 108.9 111.7 -2.9
HN3 hydrogen azide 114.1 109.9 4.2
N2H2 (E)-diazene 106.9 105.8 1.1

B2PLYP=FULL/6-31G** for aHNN

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


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

  Species Name Difference (degrees)
Most negative difference N2H4 Hydrazine -2.9
Most positive difference HN3 hydrogen azide 4.2