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- 125.3 126.2 -0.9
C6H5NO2 Nitrobenzene 125.3 125.0 0.3
CH3CH(CH3)ONO Isopropyl nitrite 111.2 110.6 0.6
CH3NO3 Methyl nitrate 118.1 116.9 1.2
CH3NO3 Methyl nitrate 112.4 114.2 -1.8
CH3NO3 Methyl nitrate 129.5 128.9 0.6
CH3ONO Methyl nitrite 114.8 113.6 1.2
C2H5NO3 Nitric acid, ethyl ester 111.0 114.4 -3.4
C2H5NO3 Nitric acid, ethyl ester 118.0 116.9 1.1
C2H6N2O2 Dimethylnitroamine 130.4 125.8 4.6
HNO3 Nitric acid 115.1 115.0 0.1
HNO3 Nitric acid 130.3 130.1 0.1
HNO3 Nitric acid 113.9 114.9 -1.0
HNO2 Nitrous acid 110.6 110.2 0.4
FNO3 Fluorine nitrate 117.1 117.0 0.1
FNO3 Fluorine nitrate 108.4 109.3 -0.9
FNO3 Fluorine nitrate 134.5 133.7 0.8
FNO2 Nitryl fluoride 136.0 133.4 2.6
NO2 Nitrogen dioxide 134.1 136.3 -2.2
N2O4 Dinitrogen tetroxide 135.4 134.8 0.6
N2O3 Dinitrogen trioxide 129.8 132.0 -2.2
ClNO2 Nitryl chloride 130.6 129.3 1.3

HF/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
histogram chart 4 histogram chart 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 C2H5NO3 Nitric acid, ethyl ester -3.4
Most positive difference C2H6N2O2 Dimethylnitroamine 4.6