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
H2CO Formaldehyde 121.9 122.4 -0.5
C2H4O Ethylene oxide 114.7 115.5 -0.8
HOCH2COOH Hydroxyacetic acid 110.6 111.7 -1.1
CH2CHCHO Acrolein 121.3 121.6 -0.3
CH2CHCHO Acrolein 120.2 121.6 -1.4
C3H6O 2-Propen-1-ol 113.3 112.1 1.2
C3H6O 2-Propen-1-ol 107.3 105.4 1.9
CH3CH2CHO Propanal 120.5 120.8 -0.3
C4H8O2 Ethyl acetate 108.3 109.2 -0.9
C3H3NO Oxazole 117.1 116.5 0.6
C3H3NO Oxazole 116.9 116.8 0.1
CH3OC2H5 Ethane, methoxy- 107.5 107.5 -0.0
CH3OC2H5 Ethane, methoxy- 111.1 111.8 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 110.3 0.0
HCO Formyl radical 119.5 123.9 -4.4

CCSD(T)/cc-pVDZ for aHCO

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

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

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -4.4
Most positive difference C3H6O 2-Propen-1-ol 1.9