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 114.8 117.5 -2.7
N2O Nitrous oxide 180.0 180.0 0.0
N2O4 Dinitrogen tetroxide 112.3 113.3 -1.0
N2O3 Dinitrogen trioxide 105.5 29.1 76.4
N2O3 Dinitrogen trioxide 112.7 83.4 29.4
N2O3 Dinitrogen trioxide 117.5 109.5 8.0

HF/aug-cc-pVTZ for aNNO

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


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 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
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H6N2O2 Dimethylnitroamine -2.7
Most positive difference N2O3 Dinitrogen trioxide 76.4