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
NF2 Difluoroamino radical 104.2 103.4 0.8
NF3 Nitrogen trifluoride 102.4 101.8 0.6
NHF2 difluoramine 102.9 103.5 -0.6
F3NO Nitrogen trifluoride oxide 100.8 100.4 0.4

mPW1PW91/6-31G for aFNF

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


Differences greater than 1.8 are in the 1.8 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NHF2 difluoramine -0.6
Most positive difference NF2 Difluoroamino radical 0.8