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- 125.3 126.9 -1.6
C6H5NO2 Nitrobenzene 125.3 130.1 -4.8
CH3CH(CH3)ONO Isopropyl nitrite 111.2 110.7 0.5
CH3NO3 Methyl nitrate 118.1 116.1 2.0
CH3NO3 Methyl nitrate 112.4 113.0 -0.6
CH3NO3 Methyl nitrate 129.5 130.9 -1.4
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
C2H6N2O2 Dimethylnitroamine 130.4 114.3 16.1
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
HNO2 Nitrous acid 110.6 109.9 0.7
FNO3 Fluorine nitrate 117.1 115.3 1.8
FNO3 Fluorine nitrate 108.4 108.7 -0.3
FNO3 Fluorine nitrate 134.5 135.9 -1.4
FNO2 Nitryl fluoride 136.0 134.7 1.3
NO2 Nitrogen dioxide 134.1 134.3 -0.2
N2O4 Dinitrogen tetroxide 135.4 136.0 -0.6
N2O3 Dinitrogen trioxide 129.8 132.8 -2.9
NO3 Nitrogen trioxide 120.0 113.6 6.4
ClNO2 Nitryl chloride 130.6 134.3 -3.7

HSEh1PBE/3-21G for aONO

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


Differences greater than 18 are in the 18 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart 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
-6 -4 -2 0 2 4 6 8 10 12 14 16 18
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H5NO2 Nitrobenzene -4.8
Most positive difference C2H6N2O2 Dimethylnitroamine 16.1