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
C4H10O Ethoxy ethane 112.1 108.6 3.5
C2H4O Ethylene oxide 61.6 61.2 0.4
C6H5OCH3 Anisole 113.8 116.8 -3.0
CH3OCHO methyl formate 114.8 114.7 0.1
C4H2O3 Maleic Anhydride 107.9 108.3 -0.4
C3H8O2 Methane, dimethoxy- 114.6 111.9 2.7
C4H10O2 Ethane, 1,2-dimethoxy- 110.7 111.5 -0.8
C3H6O3 1,3,5-Trioxane 109.5 119.3 -9.8
CH3OCH3 Dimethyl ether 111.2 111.1 0.1
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 115.6 0.4
C4H8O2 Ethyl acetate 115.7 114.7 1.0
C5H10O 2H-Pyran, tetrahydro- 112.3 110.9 1.4
C3H3NO Oxazole 103.9 103.6 0.3
C4H8O2 1,3-Dioxane 110.9 109.9 1.0
CH3OC2H5 Ethane, methoxy- 111.7 111.5 0.2
C4H10O Propane, 2-methoxy- 112.5 115.6 -3.1
C5H12O Butane, 1-methoxy- 118.9 111.5 7.4
C3H2O3 vinylene carbonate 106.9 107.3 -0.4

MP2=FULL/6-31G* for aCOC

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


Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-10 -8 -6 -4 -2 0 2 4 6 8 10 12 14
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H6O3 1,3,5-Trioxane -9.8
Most positive difference C5H12O Butane, 1-methoxy- 7.4