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 61.7 -0.1
C3H6O3 1,3,5-Trioxane 109.5 109.3 0.2
CH3OCH3 Dimethyl ether 111.2 111.7 -0.5
C4H8O2 Ethyl acetate 115.7 115.5 0.2
C3H3NO Oxazole 103.9 103.8 0.1
CH3OC2H5 Ethane, methoxy- 111.7 112.2 -0.5
C3H2O3 vinylene carbonate 106.9 107.4 -0.5

B2PLYP=FULL/6-311G** for aCOC

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


Differences greater than 0.6 are in the 0.6 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.5 -0.4 -0.3 -0.2 -0.1 1.11022302462516E-16 0.1 0.2 0.3 0.4 0.5 0.6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OC2H5 Ethane, methoxy- -0.5
Most positive difference C4H8O2 Ethyl acetate 0.2