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 105.8 106.5 -0.7
CHSNH2 thioformamide 121.7 118.8 2.9
N2H4 Hydrazine 106.0 107.8 -1.8
NH3 Ammonia 106.7 106.9 -0.2
LiNH2 lithium amide 106.9 105.1 1.8
NH2OH hydroxylamine 103.3 105.9 -2.7
NH2 Amino radical 103.4 103.6 -0.2
NH2SH Thiohydroxylamine 110.2 109.6 0.6
NH2SH Thiohydroxylamine 111.6 109.6 2.0
BH2NH2 Boranamine 114.2 113.8 0.4

B2PLYP=FULLultrafine/6-311G* for aHNH

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


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

  Species Name Difference (degrees)
Most negative difference NH2OH hydroxylamine -2.7
Most positive difference CHSNH2 thioformamide 2.9