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
C2H6N2O2 Dimethylnitroamine 114.8 117.4 -2.6
N2O Nitrous oxide 180.0 180.0 0.0
N2O4 Dinitrogen tetroxide 112.3 113.4 -1.1
N2O3 Dinitrogen trioxide 105.5 109.2 -3.7
N2O3 Dinitrogen trioxide 112.7 116.8 -4.1
N2O3 Dinitrogen trioxide 117.5 112.2 5.3

HF/6-31G* for aNNO

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 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 N2O3 Dinitrogen trioxide -4.1
Most positive difference N2O3 Dinitrogen trioxide 5.3