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- 125.3 126.0 -0.7
C6H5NO2 Nitrobenzene 125.3 124.9 0.4
CH3CH(CH3)ONO Isopropyl nitrite 111.2 111.0 0.2
CH3NO3 Methyl nitrate 118.1 117.4 0.7
CH3NO3 Methyl nitrate 112.4 112.9 -0.5
CH3NO3 Methyl nitrate 129.5 129.7 -0.2
CH3ONO Methyl nitrite 114.8 114.4 0.4
C2H5NO3 Nitric acid, ethyl ester 111.0 113.0 -2.0
C2H5NO3 Nitric acid, ethyl ester 118.0 117.6 0.4
C2H6N2O2 Dimethylnitroamine 130.4 126.1 4.3
HNO3 Nitric acid 115.1 115.7 -0.7
HNO3 Nitric acid 130.3 130.2 0.1
HNO3 Nitric acid 113.9 114.1 -0.2
HNO2 Nitrous acid 110.6 110.7 -0.1
FNO3 Fluorine nitrate 117.1 117.1 -0.0
FNO3 Fluorine nitrate 108.4 108.4 0.0
FNO3 Fluorine nitrate 134.5 134.5 -0.0
FNO2 Nitryl fluoride 136.0 134.6 1.4
NO2 Nitrogen dioxide 134.1 134.3 -0.2
N2O4 Dinitrogen tetroxide 135.4 134.7 0.7
N2O3 Dinitrogen trioxide 129.8 131.9 -2.1
NO3 Nitrogen trioxide 120.0 118.3 1.7
ClNO2 Nitryl chloride 130.6 132.4 -1.8

PBE1PBE/6-31G* for aONO

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 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart 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 N2O3 Dinitrogen trioxide -2.1
Most positive difference C2H6N2O2 Dimethylnitroamine 4.3