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
CH3NH2 methyl amine 105.8 106.2 -0.4
NH3 Ammonia 106.7 106.6 0.1
LiNH2 lithium amide 106.9 103.9 3.0
NH2OH hydroxylamine 103.3 105.5 -2.2
NH2 Amino radical 103.4 103.0 0.4
NH2SH Thiohydroxylamine 110.2 108.1 2.1
NH2SH Thiohydroxylamine 111.6 108.1 3.5
BH2NH2 Boranamine 114.2 113.7 0.5

B2PLYP=FULL/daug-cc-pVDZ for aHNH

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 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 histogram chart histogram chart histogram chart
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH2OH hydroxylamine -2.2
Most positive difference NH2SH Thiohydroxylamine 3.5