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 61.8 -0.2
C4H4O Furan 106.6 107.0 -0.4
CH3OCH3 Dimethyl ether 111.2 112.1 -0.9
C4H8O2 Ethyl acetate 115.7 115.6 0.1
C3H3NO Oxazole 103.9 104.1 -0.2
CH3OC2H5 Ethane, methoxy- 111.7 112.3 -0.6
C3H2O3 vinylene carbonate 106.9 107.4 -0.5
C3H6O3 1,3,5-Trioxane 109.5 109.5 0.0

PBE1PBE/aug-cc-pVDZ for aCOC

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


Differences greater than 0.3 are in the 0.3 bin. Differences less than -0.9 are in the -0.9 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 histogram chart
-0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 1.11022302462516E-16 0.1 0.2 0.3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCH3 Dimethyl ether -0.9
Most positive difference C4H8O2 Ethyl acetate 0.1