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- 125.3 125.9 -0.6
C2H5NO3 Nitric acid, ethyl ester 111.0 112.8 -1.8
C2H5NO3 Nitric acid, ethyl ester 118.0 117.5 0.5
HNO3 Nitric acid 115.1 115.6 -0.6
HNO3 Nitric acid 130.3 130.4 -0.1
HNO3 Nitric acid 113.9 114.0 -0.1
FNO2 Nitryl fluoride 136.0 134.9 1.1
NO2 Nitrogen dioxide 134.1 133.8 0.3
N2O4 Dinitrogen tetroxide 135.4 134.7 0.7

B3LYPultrafine/6-31G** for aONO

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5NO3 Nitric acid, ethyl ester -1.8
Most positive difference FNO2 Nitryl fluoride 1.1