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
CH3NO2 Methane, nitro- 125.3 126.2 -0.9
C2H5NO3 Nitric acid, ethyl ester 111.0 112.8 -1.8
C2H5NO3 Nitric acid, ethyl ester 118.0 117.7 0.3
HNO2 Nitrous acid 110.6 110.4 0.2
FNO2 Nitryl fluoride 136.0 134.8 1.2
NO2 Nitrogen dioxide 134.1 134.7 -0.6
N2O4 Dinitrogen tetroxide 135.4 134.7 0.7
N2O3 Dinitrogen trioxide 129.8 132.4 -2.6

CCD/cc-pVDZ for aONO

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


Differences greater than 3 are in the 3 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 histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference N2O3 Dinitrogen trioxide -2.6
Most positive difference FNO2 Nitryl fluoride 1.2