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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
CHONH2 formamide 122.5 122.9 -0.4
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH2CHCHO Acrolein 121.3 121.1 0.2
CH2CHCHO Acrolein 120.2 121.1 -0.9
CH3CH2CHO Propanal 120.5 120.5 0.0
C3H3NO Oxazole 117.1 116.6 0.5
C3H3NO Oxazole 116.9 116.9 -0.0
CH3OC2H5 Ethane, methoxy- 107.5 107.7 -0.2
CH3OC2H5 Ethane, methoxy- 111.1 111.4 -0.3
CH3OC2H5 Ethane, methoxy- 110.3 109.9 0.4
HCO Formyl radical 119.5 124.6 -5.1

CCSD(T)=FULL/cc-pVTZ for aHCO

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


Differences greater than 0.5 are in the 0.5 bin. Differences less than -5.5 are in the -5.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
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
-5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -5.1
Most positive difference C3H3NO Oxazole 0.5