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
ClCOClCO Oxalyl chloride 124.2 123.9 0.3
C3H6O 2-Propen-1-ol 111.8 108.1 3.7
C3H3NO Oxazole 108.1 107.9 0.2
C3O2 Carbon suboxide 179.2 180.0 -0.8
C3H4O Cyclopropanone 147.7 147.7 -0.0
C3H2O3 vinylene carbonate 108.7 108.7 -0.0
CH3OC2H5 Ethane, methoxy- 108.2 108.5 -0.3
C2H2O4 Oxalic Acid 123.1 121.5 1.6
C4H8O2 Ethyl acetate 108.2 107.3 0.9
C4H8O2 Ethyl acetate 111.9 111.0 0.9
C4H8O2 Ethyl acetate 124.1 125.6 -1.5
CH3CH2CHO Propanal 124.4 124.8 -0.4
C2H2O2 Ethanedial 121.2 121.2 0.0
CH2CHCHO Acrolein 124.3 124.1 0.2
CH2CHCHO Acrolein 123.9 124.1 -0.2
CF3COOH trifluoroacetic acid 111.1 109.7 1.4
CF3COOH trifluoroacetic acid 126.8 123.6 3.2
C2H4O Ethylene oxide 59.2 59.3 -0.1
CH3CHO Acetaldehyde 123.9 124.5 -0.6
CH3COCH3 Acetone 122.0 121.6 0.4
CH3CH2OH Ethanol 107.8 107.7 0.1

B2PLYP=FULL/6-31+G** for aCCO

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

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

  Species Name Difference (degrees)
Most negative difference C4H8O2 Ethyl acetate -1.5
Most positive difference C3H6O 2-Propen-1-ol 3.7