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- 125.3 126.7 -1.4
C6H5NO2 Nitrobenzene 125.3 126.5 -1.2
CH3CH(CH3)ONO Isopropyl nitrite 111.2 107.6 3.6
CH3NO3 Methyl nitrate 118.1 117.1 1.0
CH3NO3 Methyl nitrate 112.4 111.6 0.8
CH3NO3 Methyl nitrate 129.5 131.3 -1.8
CH3ONO Methyl nitrite 114.8 111.7 3.1
C2H5NO3 Nitric acid, ethyl ester 111.0 111.6 -0.6
C2H5NO3 Nitric acid, ethyl ester 118.0 117.3 0.7
C2H6N2O2 Dimethylnitroamine 130.4 128.5 1.9
HNO3 Nitric acid 115.1 114.2 0.9
HNO3 Nitric acid 130.3 131.8 -1.5
HNO3 Nitric acid 113.9 114.0 -0.2
HNO2 Nitrous acid 110.6 108.0 2.6
FNO3 Fluorine nitrate 117.1 112.6 4.5
FNO3 Fluorine nitrate 108.4 113.6 -5.2
FNO3 Fluorine nitrate 134.5 133.9 0.6
FNO2 Nitryl fluoride 136.0 132.3 3.7
NO2 Nitrogen dioxide 134.1 127.8 6.3
N2O4 Dinitrogen tetroxide 135.4 131.2 4.2
N2O3 Dinitrogen trioxide 129.8 130.1 -0.3
ClNO2 Nitryl chloride 130.6 132.0 -1.4

BLYP/STO-3G for aONO

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference FNO3 Fluorine nitrate -5.2
Most positive difference NO2 Nitrogen dioxide 6.3