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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
NH2CONH2 Urea 122.6 123.1 -0.5
CH3CONH2 Acetamide 122.0 122.3 -0.3
CHONH2 formamide 124.7 124.7 -0.0
HCONHCH3 N-methylformamide 124.6 123.7 0.9
C3H3NO Oxazole 115.0 114.6 0.4

M06-2X/aug-cc-pVTZ for aNCO

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


Differences greater than 1.8 are in the 1.8 bin. Differences less than -0.6 are in the -0.6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH2CONH2 Urea -0.5
Most positive difference HCONHCH3 N-methylformamide 0.9