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
CH3CH2OH Ethanol 107.8 108.0 -0.2
CH3COCH3 Acetone 122.0 122.7 -0.7
CH3CHO Acetaldehyde 123.9 124.5 -0.6
C2H4O Ethylene oxide 59.2 59.3 -0.1
CF3COOH trifluoroacetic acid 126.8 126.6 0.2
CF3COOH trifluoroacetic acid 111.1 109.0 2.1
CH3COCH2CH3 2-Butanone 122.9 122.9 0.0
HOCH2COOH Hydroxyacetic acid 112.6 114.3 -1.7
HOCH2COOH Hydroxyacetic acid 124.2 121.1 3.1
HOCH2COOH Hydroxyacetic acid 111.3 108.3 3.0
ClCOClCO Oxalyl chloride 124.2 126.7 -2.5
CH2CHCHO Acrolein 123.9 124.5 -0.6
CH2CHCHO Acrolein 124.3 124.5 -0.2
C3H6O 2-Propen-1-ol 111.8 108.2 3.6
CH2ClCHO chloroacetaldehyde 123.3 123.3 0.0
C2H2O2 Ethanedial 121.2 123.0 -1.8
C4H2O3 Maleic Anhydride 129.2 130.2 -1.0
C4H2O3 Maleic Anhydride 108.2 108.2 -0.0
CH3CH2CHO Propanal 124.4 124.6 -0.2
C4H8O2 Ethyl acetate 124.1 127.0 -2.9
C4H8O2 Ethyl acetate 111.9 109.2 2.7
C4H8O2 Ethyl acetate 108.2 107.5 0.7
C2H2O4 Oxalic Acid 123.1 121.7 1.4
C3H3NO Oxazole 108.1 109.4 -1.3
C4H6O2 2,3-Butanedione 120.3 121.5 -1.2
C3H8O2 1,3-Propanediol 108.0 113.3 -5.3
C3H8O2 1,3-Propanediol 112.0 107.2 4.8
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 111.5 -2.3
CH3OC2H5 Ethane, methoxy- 108.2 107.9 0.3
CH2CHOH ethenol 126.2 126.6 -0.4
C3H2O3 vinylene carbonate 108.7 110.8 -2.1
C5H4O2 4-Cyclopentene-1,3-dione 124.9 126.8 -1.9
CH3CH2O Ethoxy radical 114.4 113.8 0.6
C3H4O Cyclopropanone 147.7 148.8 -1.1

MP2/STO-3G for aCCO

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -5.3
Most positive difference C3H8O2 1,3-Propanediol 4.8