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
C2H6N2O2 Dimethylnitroamine 114.8 117.2 -2.4
N2O Nitrous oxide 180.0 180.0 0.0
N2O4 Dinitrogen tetroxide 112.3 112.6 -0.3
N2O3 Dinitrogen trioxide 105.5 105.9 -0.4
N2O3 Dinitrogen trioxide 112.7 112.2 0.5
N2O3 Dinitrogen trioxide 117.5 115.7 1.7

mPW1PW91/6-31G for aNNO

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
-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 C2H6N2O2 Dimethylnitroamine -2.4
Most positive difference N2O3 Dinitrogen trioxide 1.7