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 105.8 109.4 -3.6
CHONH2 formamide 121.6 119.0 2.6
CHSNH2 thioformamide 121.7 118.8 2.9
N2H4 Hydrazine 106.0 109.6 -3.6
NH3 Ammonia 106.7 110.5 -3.8
LiNH2 lithium amide 106.9 106.2 0.7
NH2OH hydroxylamine 103.3 106.5 -3.3
NH2 Amino radical 103.4 103.3 0.1
NH2SH Thiohydroxylamine 110.2 110.9 -0.7
NH2SH Thiohydroxylamine 111.6 110.9 0.7
BH2NH2 Boranamine 114.2 113.9 0.3

B2PLYP/3-21G for aHNH

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


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

  Species Name Difference (degrees)
Most negative difference NH3 Ammonia -3.8
Most positive difference CHSNH2 thioformamide 2.9