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 125.3 125.1 0.2
CH3CH(CH3)ONO Isopropyl nitrite 111.2 111.3 -0.1
CH3NO3 Methyl nitrate 118.1 117.1 1.0
CH3NO3 Methyl nitrate 112.4 112.9 -0.5
CH3NO3 Methyl nitrate 129.5 130.1 -0.5
CH3ONO Methyl nitrite 114.8 114.3 0.5
C2H5NO3 Nitric acid, ethyl ester 111.0 113.0 -2.0
C2H5NO3 Nitric acid, ethyl ester 118.0 117.3 0.7
C2H6N2O2 Dimethylnitroamine 130.4 126.1 4.3
HNO3 Nitric acid 115.1 115.6 -0.5
HNO3 Nitric acid 130.3 130.3 -0.0
HNO3 Nitric acid 113.9 114.1 -0.3
HNO2 Nitrous acid 110.6 111.0 -0.4
FNO3 Fluorine nitrate 117.1 116.5 0.6
FNO3 Fluorine nitrate 108.4 108.2 0.2
FNO3 Fluorine nitrate 134.5 135.3 -0.8
FNO2 Nitryl fluoride 136.0 135.4 0.6
NO2 Nitrogen dioxide 134.1 134.5 -0.4
N2O4 Dinitrogen tetroxide 135.4 134.9 0.5
N2O3 Dinitrogen trioxide 129.8 131.9 -2.0
ClNO2 Nitryl chloride 130.6 133.3 -2.7

B1B95/6-311G** 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
histogram chart 6 histogram chart
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
-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 -2.7
Most positive difference C2H6N2O2 Dimethylnitroamine 4.3