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
C2H4O Ethylene oxide 61.6 58.7 2.8
C6H5OCH3 Anisole 113.8 116.7 -2.9
C4H2O3 Maleic Anhydride 107.9 108.0 -0.1
C3H6O3 1,3,5-Trioxane 109.5 108.4 1.1
CH3OCH3 Dimethyl ether 111.2 110.4 0.8
C4H8O2 Ethyl acetate 115.7 114.5 1.2
C3H3NO Oxazole 103.9 105.2 -1.3
C4H8O2 1,3-Dioxane 110.9 109.1 1.8
CH3OC2H5 Ethane, methoxy- 111.7 111.1 0.6
C3H2O3 vinylene carbonate 106.9 106.8 0.1

MP2=FULL/3-21G* for aCOC

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

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

  Species Name Difference (degrees)
Most negative difference C6H5OCH3 Anisole -2.9
Most positive difference C2H4O Ethylene oxide 2.8