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
C4H4N2 1,3-Diazine 117.9 117.1 0.8
C4H5N Pyrrole 121.5 121.1 0.4
CH3NO2 Methane, nitro- 107.2 106.9 0.3
C2H6N2O2 Dimethylnitroamine 101.9 112.0 -10.1
CH3NO nitrosomethane 107.3 107.0 0.3
CH3NO nitrosomethane 111.1 111.2 -0.1
HCN Hydrogen cyanide 180.0 180.0 0.0

B2PLYP=FULLultrafine/6-31G* for aHCN

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


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

  Species Name Difference (degrees)
Most negative difference C2H6N2O2 Dimethylnitroamine -10.1
Most positive difference C4H4N2 1,3-Diazine 0.8