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 125.1 125.1 0.0
HNCNH diiminomethane 118.6 130.9 -12.2
CH2NH Methanimine 110.5 113.0 -2.5
HNC hydrogen isocyanide 180.0 180.0 0.0

LSDA/3-21G* for aHNC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 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
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCNH diiminomethane -12.2
Most positive difference C4H5N Pyrrole 0.0