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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 121.9 -0.0
HCOOH Formic acid 124.1 125.1 -1.0
C2H4O Ethylene oxide 114.7 115.1 -0.4
HOCH2COOH Hydroxyacetic acid 110.6 110.9 -0.3
CH2CHCHO Acrolein 121.3 120.9 0.4
CH2CHCHO Acrolein 120.2 120.9 -0.7
C3H6O 2-Propen-1-ol 113.3 111.4 1.9
C3H6O 2-Propen-1-ol 107.3 110.3 -3.0
CH3CH2CHO Propanal 120.5 120.0 0.5
C4H8O2 Ethyl acetate 108.3 109.0 -0.7
CH2O2 Dioxirane 115.8 116.2 -0.4
C3H3NO Oxazole 117.1 116.5 0.6
C3H3NO Oxazole 116.9 116.7 0.2
CH3OC2H5 Ethane, methoxy- 107.5 107.6 -0.1
CH3OC2H5 Ethane, methoxy- 111.1 111.5 -0.4
CH3OC2H5 Ethane, methoxy- 110.3 110.0 0.3
HFCO formyl fluoride 127.3 127.3 0.0
HCO Formyl radical 119.5 124.3 -4.8

CISD/6-311G* 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 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
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
-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 -4.8
Most positive difference C3H6O 2-Propen-1-ol 1.9