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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 121.9 122.0 -0.1
HCOOH Formic acid 124.1 125.4 -1.3
C2H4O Ethylene oxide 114.7 115.0 -0.3
CH3CH2CHO Propanal 120.5 120.3 0.2
C4H8O2 Ethyl acetate 108.3 108.9 -0.6
C3H3NO Oxazole 117.1 116.4 0.7
C3H3NO Oxazole 116.9 116.4 0.5
CH3OC2H5 Ethane, methoxy- 107.5 107.3 0.2
CH3OC2H5 Ethane, methoxy- 111.1 111.3 -0.2
CH3OC2H5 Ethane, methoxy- 110.3 109.8 0.5

MP4/TZVP for aHCO

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCOOH Formic acid -1.3
Most positive difference C3H3NO Oxazole 0.7