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- 125.3 126.0 -0.7
C6H5NO2 Nitrobenzene 125.3 124.3 1.0
CH3CH(CH3)ONO Isopropyl nitrite 111.2 112.0 -0.8
CH3NO3 Methyl nitrate 118.1 118.0 0.1
CH3NO3 Methyl nitrate 112.4 112.0 0.4
CH3NO3 Methyl nitrate 129.5 130.1 -0.5
CH3ONO Methyl nitrite 114.8 117.3 -2.5
C2H5NO3 Nitric acid, ethyl ester 111.0 113.2 -2.2
C2H5NO3 Nitric acid, ethyl ester 118.0 117.7 0.3
C2H6N2O2 Dimethylnitroamine 130.4 125.0 5.4
HNO3 Nitric acid 115.1 115.4 -0.3
HNO3 Nitric acid 130.3 131.1 -0.8
HNO3 Nitric acid 113.9 113.6 0.3
HNO2 Nitrous acid 110.6 108.5 2.1
FNO3 Fluorine nitrate 117.1 117.3 -0.2
FNO3 Fluorine nitrate 108.4 107.6 0.8
FNO3 Fluorine nitrate 134.5 135.2 -0.7
FNO2 Nitryl fluoride 136.0 133.3 2.7
NO2 Nitrogen dioxide 134.1 134.0 0.1
N2O4 Dinitrogen tetroxide 135.4 134.7 0.7
N2O3 Dinitrogen trioxide 129.8 131.5 -1.7
ClNO2 Nitryl chloride 130.6 133.2 -2.6

PBEPBE/Def2TZVPP 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
histogram chart 4 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 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 ClNO2 Nitryl chloride -2.6
Most positive difference C2H6N2O2 Dimethylnitroamine 5.4