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 112.1 113.3 -1.2
C2H4O Ethylene oxide 61.6 61.9 -0.3
C6H5OCH3 Anisole 113.8 118.4 -4.6
CH3OCHO methyl formate 114.8 116.3 -1.5
C4H4O Furan 106.6 106.7 -0.1
C3H6O3 1,3,5-Trioxane 109.5 110.3 -0.8
CH3OCH3 Dimethyl ether 111.2 112.1 -0.9
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 116.5 -0.5
C4H8O2 Ethyl acetate 115.7 116.1 -0.4
C3H3NO Oxazole 103.9 104.1 -0.2
C4H8O2 1,3-Dioxane 110.9 111.4 -0.5
CH3OC2H5 Ethane, methoxy- 111.7 112.7 -1.0
C4H10O Propane, 2-methoxy- 112.5 117.0 -4.5
C3H2O3 vinylene carbonate 106.9 107.5 -0.6

CID/6-31G* for aCOC

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


Differences greater than 1 are in the 1 bin. Differences less than -5 are in the -5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
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
-5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C6H5OCH3 Anisole -4.6
Most positive difference C4H4O Furan -0.1