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
HNO3 Nitric acid 115.1 114.5 0.6
HNO3 Nitric acid 130.3 131.2 -1.0
HNO3 Nitric acid 113.9 114.3 -0.5
FNO2 Nitryl fluoride 136.0 132.0 4.0
NO2 Nitrogen dioxide 134.1 128.0 6.1
N2O4 Dinitrogen tetroxide 135.4 132.0 3.4

B2PLYP=FULLultrafine/STO-3G for aONO

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


Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1 0 1 2 3 4 5 6 7 8 9 10 11
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNO3 Nitric acid -1.0
Most positive difference NO2 Nitrogen dioxide 6.1