return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C4H10O Ethoxy ethane 112.1 114.8 -2.7
C2H4O Ethylene oxide 61.6 62.6 -1.0
C6H5OCH3 Anisole 113.8 119.8 -6.0
CH3OCHO methyl formate 114.8 116.8 -2.0
C4H2O3 Maleic Anhydride 107.9 109.9 -2.0
C3H8O2 Methane, dimethoxy- 114.6 115.0 -0.4
C4H4O Furan 106.6 107.1 -0.5
C4H10O2 Ethane, 1,2-dimethoxy- 110.7 114.4 -3.7
C3H6O3 1,3,5-Trioxane 109.5 111.6 -2.1
CH3OCH3 Dimethyl ether 111.2 114.0 -2.8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 116.0 118.2 -2.2
C4H8O2 Ethyl acetate 115.7 117.4 -1.7
C5H10O 2H-Pyran, tetrahydro- 112.3 113.6 -1.3
C3H3NO Oxazole 103.9 104.4 -0.5
C4H8O2 1,3-Dioxane 110.9 112.8 -1.9
CH3OC2H5 Ethane, methoxy- 111.7 114.3 -2.6
C4H10O Propane, 2-methoxy- 112.5 118.7 -6.2
C5H12O Butane, 1-methoxy- 118.9 114.4 4.5
C3H2O3 vinylene carbonate 106.9 107.6 -0.7

HF/6-31G(2df,p) for aCOC

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


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-7 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H10O Propane, 2-methoxy- -6.2
Most positive difference C5H12O Butane, 1-methoxy- 4.5