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- 125.3 125.8 -0.5
C6H5NO2 Nitrobenzene 125.3 124.6 0.7
CH3CH(CH3)ONO Isopropyl nitrite 111.2 111.7 -0.5
CH3NO3 Methyl nitrate 118.1 117.9 0.2
CH3NO3 Methyl nitrate 112.4 113.9 -1.5
CH3NO3 Methyl nitrate 129.5 128.2 1.3
CH3ONO Methyl nitrite 114.8 115.2 -0.4
C2H5NO3 Nitric acid, ethyl ester 111.0 114.0 -3.0
C2H5NO3 Nitric acid, ethyl ester 118.0 118.1 -0.1
C2H6N2O2 Dimethylnitroamine 130.4 125.2 5.2
HNO3 Nitric acid 115.1 116.0 -1.0
HNO3 Nitric acid 130.3 129.2 1.1
HNO3 Nitric acid 113.9 114.8 -0.9
HNO2 Nitrous acid 110.6 111.4 -0.8
FNO3 Fluorine nitrate 117.1 118.1 -1.0
FNO3 Fluorine nitrate 108.4 109.6 -1.2
FNO3 Fluorine nitrate 134.5 132.3 2.2
FNO2 Nitryl fluoride 136.0 133.0 3.0
NO2 Nitrogen dioxide 134.1 136.1 -2.0
N2O4 Dinitrogen tetroxide 135.4 133.2 2.2
N2O3 Dinitrogen trioxide 129.8 130.9 -1.1
ClNO2 Nitryl chloride 130.6 129.9 0.7

HF/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 10
histogram chart 8
histogram chart 6 histogram chart
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
-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 -3.0
Most positive difference C2H6N2O2 Dimethylnitroamine 5.2