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 125.3 125.6 -0.3
CH3CH(CH3)ONO Isopropyl nitrite 111.2 110.1 1.1
CH3NO3 Methyl nitrate 118.1 116.2 1.9
CH3NO3 Methyl nitrate 112.4 112.9 -0.5
CH3NO3 Methyl nitrate 129.5 131.0 -1.5
CH3ONO Methyl nitrite 114.8 112.8 2.0
C2H5NO3 Nitric acid, ethyl ester 111.0 113.1 -2.1
C2H5NO3 Nitric acid, ethyl ester 118.0 116.2 1.8
C2H6N2O2 Dimethylnitroamine 130.4 127.0 3.4
HNO3 Nitric acid 115.1 114.5 0.6
HNO3 Nitric acid 130.3 131.5 -1.2
HNO3 Nitric acid 113.9 114.0 -0.2
HNO2 Nitrous acid 110.6 109.9 0.7
FNO3 Fluorine nitrate 117.1 115.2 1.9
FNO3 Fluorine nitrate 108.4 108.8 -0.4
FNO3 Fluorine nitrate 134.5 136.0 -1.5
FNO2 Nitryl fluoride 136.0 134.7 1.3
NO2 Nitrogen dioxide 134.1 133.9 0.2
N2O4 Dinitrogen tetroxide 135.4 135.9 -0.5
ClNO2 Nitryl chloride 130.6 134.4 -3.8

B3LYP/3-21G for aONO

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClNO2 Nitryl chloride -3.8
Most positive difference C2H6N2O2 Dimethylnitroamine 3.4