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- 125.3 126.8 -1.5
CH3ONO Methyl nitrite 114.8 112.7 2.1
C2H5NO3 Nitric acid, ethyl ester 111.0 113.3 -2.3
C2H5NO3 Nitric acid, ethyl ester 118.0 116.2 1.8
HNO3 Nitric acid 115.1 114.6 0.5
HNO3 Nitric acid 130.3 131.3 -1.0
HNO3 Nitric acid 113.9 114.1 -0.3
FNO2 Nitryl fluoride 136.0 134.6 1.4
NO2 Nitrogen dioxide 134.1 134.2 -0.1
N2O4 Dinitrogen tetroxide 135.4 135.9 -0.5
N2O3 Dinitrogen trioxide 129.8 132.7 -2.9

mPW1PW91/3-21G* 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 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 -2.9
Most positive difference CH3ONO Methyl nitrite 2.1