return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
HCONHCH3 N-methylformamide 121.4 122.4 -1.0
CH3NHCH3 Dimethylamine 112.2 111.5 0.7
C2H5N Aziridine 60.3 109.1 -48.9
C3H3NO Oxazole 103.9 103.6 0.3
NH2CN cyanamide 178.2 176.8 1.4

QCISD(T)/6-31G* for aCNC

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


Differences greater than 10 are in the 10 bin. Differences less than -50 are in the -50 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
-50 -45 -40 -35 -30 -25 -20 -15 -10 -5 0 5 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5N Aziridine -48.9
Most positive difference NH2CN cyanamide 1.4