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 124.9 125.0 -0.1
CH3COOH Acetic acid 123.0 122.4 0.6
CH3OCHO methyl formate 125.9 125.9 -0.0
C3H6O3 1,3,5-Trioxane 112.0 111.2 0.8
CO2 Carbon dioxide 180.0 180.0 0.0
C4H8O2 Ethyl acetate 124.0 123.5 0.5
CH2O2 Dioxirane 66.2 64.9 1.3
C3H2O3 vinylene carbonate 108.8 108.4 0.4

QCISD/aug-cc-pVTZ for aOCO

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


Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 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 histogram chart
-0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 2.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCOOH Formic acid -0.1
Most positive difference CH2O2 Dioxirane 1.3