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- 125.3 126.1 -0.8
CH3ONO Methyl nitrite 114.8 115.6 -0.8
C2H5NO3 Nitric acid, ethyl ester 111.0 112.6 -1.6
C2H5NO3 Nitric acid, ethyl ester 118.0 117.3 0.7
HNO3 Nitric acid 115.1 115.6 -0.5
HNO3 Nitric acid 130.3 130.7 -0.4
HNO3 Nitric acid 113.9 113.7 0.2
FNO2 Nitryl fluoride 136.0 136.2 -0.2
NO2 Nitrogen dioxide 134.1 134.5 -0.4
N2O3 Dinitrogen trioxide 129.8 132.7 -2.9
ClNO2 Nitryl chloride 130.6 134.7 -4.1

MP2=FULL/6-31G(2df,p) for aONO

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 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 histogram chart histogram chart
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClNO2 Nitryl chloride -4.1
Most positive difference C2H5NO3 Nitric acid, ethyl ester 0.7