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- 125.3 125.7 -0.4
C6H5NO2 Nitrobenzene 125.3 124.8 0.5
CH3CH(CH3)ONO Isopropyl nitrite 111.2 112.3 -1.1
CH3NO3 Methyl nitrate 118.1 117.9 0.2
CH3NO3 Methyl nitrate 112.4 114.0 -1.6
CH3NO3 Methyl nitrate 129.5 128.1 1.4
CH3ONO Methyl nitrite 114.8 115.5 -0.7
C2H6N2O2 Dimethylnitroamine 130.4 125.0 5.4
HNO3 Nitric acid 115.1 116.1 -1.0
HNO3 Nitric acid 130.3 129.1 1.2
HNO3 Nitric acid 113.9 114.9 -1.0
HNO2 Nitrous acid 110.6 111.9 -1.3
FNO3 Fluorine nitrate 117.1 118.0 -0.9
FNO3 Fluorine nitrate 108.4 109.7 -1.3
FNO3 Fluorine nitrate 134.5 132.3 2.2
FNO2 Nitryl fluoride 136.0 133.2 2.8
NO2 Nitrogen dioxide 134.1 136.5 -2.4
N2O4 Dinitrogen tetroxide 135.4 133.4 2.0
N2O3 Dinitrogen trioxide 129.8 26.1 103.7
ClNO2 Nitryl chloride 130.6 130.1 0.5

HF/aug-cc-pVTZ for aONO

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


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NO2 Nitrogen dioxide -2.4
Most positive difference N2O3 Dinitrogen trioxide 103.7