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
C4H5N Pyrrole 109.8 109.8 -0.0
C5H5N Pyridine 116.7 117.2 -0.5
C5H11N Piperidine 109.8 112.5 -2.7
HCONHCH3 N-methylformamide 121.4 121.9 -0.5
C4H9N Pyrrolidine 105.2 105.2 0.0
CH3NHCH3 Dimethylamine 112.2 113.3 -1.1
C3H3NO Oxazole 103.9 104.2 -0.3
C4H4N2 Pyrazine 115.7 115.9 -0.3
NH2CN cyanamide 178.2 177.3 0.9

B3LYPultrafine/6-31+G** for aCNC

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 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
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C5H11N Piperidine -2.7
Most positive difference NH2CN cyanamide 0.9