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 105.8 110.7 -4.9
CHSNH2 thioformamide 121.7 118.7 3.0
N2H4 Hydrazine 106.0 111.6 -5.6
NH3 Ammonia 106.7 112.6 -6.0
LiNH2 lithium amide 106.9 106.3 0.6
NH2OH hydroxylamine 103.3 107.3 -4.0
NH2 Amino radical 103.4 103.4 -0.0
NH2SH Thiohydroxylamine 110.2 113.9 -3.7
NH2SH Thiohydroxylamine 111.6 113.9 -2.3
BH2NH2 Boranamine 114.2 114.2 0.0

wB97X-D/3-21G for aHNH

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -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 histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH3 Ammonia -6.0
Most positive difference CHSNH2 thioformamide 3.0