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
HCOOH Formic acid 124.9 125.5 -0.6
CH3COOH Acetic acid 123.0 122.5 0.5
CH3OCHO methyl formate 125.9 126.1 -0.2
C4H2O3 Maleic Anhydride 122.6 122.5 0.1
C3H8O2 Methane, dimethoxy- 114.3 114.4 -0.1
C3H6O3 1,3,5-Trioxane 112.0 112.0 0.0
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 123.7 0.3
C2H2O4 Oxalic Acid 125.0 125.7 -0.7
CH2O2 Dioxirane 66.2 65.7 0.5
C4H8O2 1,3-Dioxane 115.0 113.5 1.5
C3H2O3 vinylene carbonate 108.8 107.7 1.1
HOCO+ Hydrocarboxyl cation 174.4 173.2 1.1
C2H4O4 Formic acid dimer 126.2 127.1 -0.9

PBEPBE/6-311G* for aOCO

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H4O4 Formic acid dimer -0.9
Most positive difference C4H8O2 1,3-Dioxane 1.5