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 112.1 112.9 -0.8
C2H4O Ethylene oxide 61.6 58.6 3.0
C6H5OCH3 Anisole 113.8 117.5 -3.7
CH3OCHO methyl formate 114.8 116.5 -1.7
C4H2O3 Maleic Anhydride 107.9 107.8 0.1
C3H8O2 Methane, dimethoxy- 114.6 113.5 1.1
C4H10O2 Ethane, 1,2-dimethoxy- 110.7 112.7 -2.0
C3H6O3 1,3,5-Trioxane 109.5 109.8 -0.3
CH3OCH3 Dimethyl ether 111.2 112.6 -1.4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 116.5 -0.5
C4H8O2 Ethyl acetate 115.7 116.5 -0.8
C5H10O 2H-Pyran, tetrahydro- 112.3 111.0 1.3
C3H3NO Oxazole 103.9 106.0 -2.1
C4H8O2 1,3-Dioxane 110.9 110.4 0.5
CH3OC2H5 Ethane, methoxy- 111.7 112.7 -1.0
C4H10O Propane, 2-methoxy- 112.5 116.2 -3.7
C5H12O Butane, 1-methoxy- 118.9 112.7 6.2
C3H2O3 vinylene carbonate 106.9 107.8 -0.9

MP2/LANL2DZ for aCOC

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H5OCH3 Anisole -3.7
Most positive difference C5H12O Butane, 1-methoxy- 6.2