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- 125.3 124.5 0.8
CH3CH(CH3)ONO Isopropyl nitrite 111.2 110.4 0.8
CH3ONO Methyl nitrite 114.8 113.3 1.5
C2H5NO3 Nitric acid, ethyl ester 111.0 113.2 -2.2
C2H5NO3 Nitric acid, ethyl ester 118.0 118.1 -0.1
C2H6N2O2 Dimethylnitroamine 130.4 124.7 5.7
HNO3 Nitric acid 115.1 116.5 -1.4
HNO3 Nitric acid 130.3 130.0 0.2
HNO3 Nitric acid 113.9 113.5 0.4
HNO2 Nitrous acid 110.6 109.5 1.1
FNO3 Fluorine nitrate 117.1 114.9 2.2
FNO3 Fluorine nitrate 108.4 107.8 0.6
FNO3 Fluorine nitrate 134.5 137.3 -2.8
FNO2 Nitryl fluoride 136.0 137.7 -1.7
NO2 Nitrogen dioxide 134.1 132.4 1.7
N2O4 Dinitrogen tetroxide 135.4 133.7 1.7
N2O3 Dinitrogen trioxide 129.8 129.8 -0.0
ClNO2 Nitryl chloride 130.6 131.9 -1.3

MP2/CEP-31G for aONO

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference FNO3 Fluorine nitrate -2.8
Most positive difference C2H6N2O2 Dimethylnitroamine 5.7