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 112.1 113.1 -1.0
C2H4O Ethylene oxide 61.6 62.0 -0.4
C6H5OCH3 Anisole 113.8 118.2 -4.4
CH3OCHO methyl formate 114.8 115.6 -0.8
C4H2O3 Maleic Anhydride 107.9 108.7 -0.8
C3H8O2 Methane, dimethoxy- 114.6 113.5 1.1
C4H4O Furan 106.6 107.1 -0.5
C4H10O2 Ethane, 1,2-dimethoxy- 110.7 112.8 -2.1
C3H6O3 1,3,5-Trioxane 109.5 109.8 -0.3
CH3OCH3 Dimethyl ether 111.2 112.4 -1.2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 118.1 -2.1
C4H8O2 Ethyl acetate 115.7 116.1 -0.4
C5H10O 2H-Pyran, tetrahydro- 112.3 112.0 0.3
C3H3NO Oxazole 103.9 104.2 -0.3
C4H8O2 1,3-Dioxane 110.9 111.0 -0.1
CH3OC2H5 Ethane, methoxy- 111.7 112.8 -1.1
C4H10O Propane, 2-methoxy- 112.5 116.6 -4.1
C5H12O Butane, 1-methoxy- 118.9 112.8 6.1
C3H2O3 vinylene carbonate 106.9 107.5 -0.6

mPW1PW91/6-31+G** for aCOC

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

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

  Species Name Difference (degrees)
Most negative difference C6H5OCH3 Anisole -4.4
Most positive difference C5H12O Butane, 1-methoxy- 6.1