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
CH3COCH3 Acetone 122.0 121.4 0.6
CH3CHO Acetaldehyde 123.9 124.3 -0.4
C2H4O Ethylene oxide 59.2 60.5 -1.3
ClCOClCO Oxalyl chloride 124.2 125.5 -1.3
CH2CHCHO Acrolein 123.9 123.9 0.0
CH2CHCHO Acrolein 124.3 123.9 0.4
C2H2O2 Ethanedial 121.2 121.1 0.1
C4H4O Furan 110.7 109.7 1.0
CH3CH2CHO Propanal 124.4 124.4 0.0
C4H8O2 Ethyl acetate 124.1 126.1 -2.0
C4H8O2 Ethyl acetate 111.9 111.1 0.8
C4H8O2 Ethyl acetate 108.2 106.4 1.8
C2H2O4 Oxalic Acid 123.1 121.5 1.6
C3O2 Carbon suboxide 179.2 180.0 -0.8
C3H2O3 vinylene carbonate 108.7 109.1 -0.5

B2PLYP=FULLultrafine/6-31G for aCCO

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

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

  Species Name Difference (degrees)
Most negative difference C4H8O2 Ethyl acetate -2.0
Most positive difference C4H8O2 Ethyl acetate 1.8