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 109.8 110.3 -0.5
HCONHCH3 N-methylformamide 121.4 120.6 0.8
C3H3NO Oxazole 103.9 104.3 -0.4
NH2CN cyanamide 178.2 177.4 0.8
C2H6N2O2 Dimethylnitroamine 127.6 122.0 5.6

LSDA/aug-cc-pVDZ for aCNC

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


Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 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
-1 0 1 2 3 4 5 6 7 8 9 10 11
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H5N Pyrrole -0.5
Most positive difference C2H6N2O2 Dimethylnitroamine 5.6