return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
HCOOH Formic acid 124.9 126.2 -1.3
CH3COOH Acetic acid 123.0 122.9 0.1
CH3OCHO methyl formate 125.9 126.4 -0.5
C3H6O3 1,3,5-Trioxane 112.0 111.4 0.6
CO2 Carbon dioxide 180.0 180.0 0.0
C2H2O4 Oxalic Acid 125.0 125.8 -0.8
CH2O2 Dioxirane 66.2 65.0 1.2
C3H2O3 vinylene carbonate 108.8 108.5 0.3

CCSD=FULL/6-31G(2df,p) for aOCO

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 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 histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCOOH Formic acid -1.3
Most positive difference CH2O2 Dioxirane 1.2