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
C2H5NO3 Nitric acid, ethyl ester 111.0 112.6 -1.6
C2H5NO3 Nitric acid, ethyl ester 118.0 117.3 0.7
HNO3 Nitric acid 115.1 115.6 -0.5
HNO3 Nitric acid 130.3 130.6 -0.4
HNO3 Nitric acid 113.9 113.8 0.0
FNO2 Nitryl fluoride 136.0 136.0 0.0
NO2 Nitrogen dioxide 134.1 134.0 0.1
N2O4 Dinitrogen tetroxide 135.4 135.1 0.3

B2PLYP=FULL/cc-pVDZ for aONO

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -1.6 are in the -1.6 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 histogram chart
-1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5NO3 Nitric acid, ethyl ester -1.6
Most positive difference C2H5NO3 Nitric acid, ethyl ester 0.7