return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3NO2 Methane, nitro- 125.3 126.9 -1.6
C2H5NO3 Nitric acid, ethyl ester 111.0 113.1 -2.1
C2H5NO3 Nitric acid, ethyl ester 118.0 116.2 1.8
HNO3 Nitric acid 115.1 114.4 0.7
HNO3 Nitric acid 130.3 131.5 -1.3
HNO3 Nitric acid 113.9 114.1 -0.2
FNO2 Nitryl fluoride 136.0 134.8 1.2
NO2 Nitrogen dioxide 134.1 133.3 0.8
N2O4 Dinitrogen tetroxide 135.4 135.8 -0.4

B2PLYP=FULL/3-21G for aONO

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 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
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5NO3 Nitric acid, ethyl ester -2.1
Most positive difference C2H5NO3 Nitric acid, ethyl ester 1.8