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
N(CH3)3 Trimethylamine 110.9 110.5 0.4
C4H5N Pyrrole 109.8 110.2 -0.4
C5H5N Pyridine 116.7 116.8 -0.1
C4H9N Pyrrolidine 105.2 103.8 1.4
CH3NHCH3 Dimethylamine 112.2 111.4 0.8
C2H5N Aziridine 60.3 61.2 -1.0
C4H4N2 Pyrazine 115.7 115.2 0.5
C2H6N2O2 Dimethylnitroamine 127.6 120.3 7.3

B1B95/CEP-31G* 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
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 C2H5N Aziridine -1.0
Most positive difference C2H6N2O2 Dimethylnitroamine 7.3