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
H2NCH2COOH Glycine 125.0 125.4 -0.4
H2NCH2COOH Glycine 111.5 111.4 0.1
C4H10O Ethoxy ethane 108.4 108.0 0.4
CH3CONH2 Acetamide 122.9 123.1 -0.2
CH3CH2OH Ethanol 107.8 108.0 -0.2
CH3COOH Acetic acid 126.6 124.4 2.2
CH3COOH Acetic acid 110.6 113.4 -2.8
CH3COCH3 Acetone 122.0 121.8 0.2
CH3CHO Acetaldehyde 123.9 124.7 -0.8
C2H4O Ethylene oxide 59.2 59.0 0.2
CF3COOH trifluoroacetic acid 126.8 123.4 3.4
CF3COOH trifluoroacetic acid 111.1 109.9 1.2
CH3COCH2CH3 2-Butanone 122.9 122.0 0.9
HOCH2COOH Hydroxyacetic acid 112.6 113.0 -0.4
HOCH2COOH Hydroxyacetic acid 124.2 123.1 1.1
HOCH2COOH Hydroxyacetic acid 111.3 110.8 0.5
ClCOClCO Oxalyl chloride 124.2 124.3 -0.1
CH2CHCHO Acrolein 123.9 124.5 -0.6
CH2CHCHO Acrolein 124.3 124.5 -0.2
C3H6O 2-Propen-1-ol 111.8 108.6 3.2
CH2ClCHO chloroacetaldehyde 123.3 122.0 1.3
C2H2O2 Ethanedial 121.2 121.4 -0.2
C4H4O Furan 110.7 110.5 0.2
CH3CH2CHO Propanal 124.4 123.7 0.7
C4H8O2 Ethyl acetate 124.1 125.5 -1.4
C4H8O2 Ethyl acetate 111.9 111.2 0.7
C4H8O2 Ethyl acetate 108.2 107.8 0.4
C5H10O 2H-Pyran, tetrahydro- 112.0 111.7 0.3
C2H2O4 Oxalic Acid 123.1 121.2 1.9
C3H3NO Oxazole 108.1 107.9 0.2
C4H6O2 2,3-Butanedione 120.3 119.1 1.2
C3O2 Carbon suboxide 179.2 180.0 -0.8
C4H8O2 1,3-Dioxane 109.2 110.2 -1.0
CH3OC2H5 Ethane, methoxy- 108.2 109.0 -0.8
CH3COF Acetyl fluoride 128.4 129.4 -1.0
C3H2O3 vinylene carbonate 108.7 108.6 0.1
C5H4O2 4-Cyclopentene-1,3-dione 124.9 127.0 -2.1
CH3CH2O Ethoxy radical 114.4 116.1 -1.7
C3H4O Cyclopropanone 147.7 147.3 0.4
C3H4O Methylketene 180.0 179.6 0.4

B1B95/aug-cc-pVTZ for aCCO

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart histogram chart histogram chart
histogram chart 4 histogram chart histogram chart 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
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3COOH Acetic acid -2.8
Most positive difference CF3COOH trifluoroacetic acid 3.4