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
CH3CH(CH3)ONO Isopropyl nitrite 113.2 108.7 4.5
CH3NO3 Methyl nitrate 112.7 112.5 0.2
CH3ONO Methyl nitrite 114.7 116.0 -1.3
C2H5NO3 Nitric acid, ethyl ester 111.0 113.1 -2.1

MP2/LANL2DZ for aCON

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 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
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5NO3 Nitric acid, ethyl ester -2.1
Most positive difference CH3CH(CH3)ONO Isopropyl nitrite 4.5