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 105.8 113.0 -7.2
CHONH2 formamide 121.6 118.9 2.7
CHSNH2 thioformamide 121.7 118.5 3.2
N2H4 Hydrazine 106.0 115.5 -9.5
NH2CN cyanamide 112.7 118.6 -5.8
NH3 Ammonia 106.7 117.0 -10.4
LiNH2 lithium amide 106.9 107.0 -0.1
NH2OH hydroxylamine 103.3 109.5 -6.3
NH2 Amino radical 103.4 105.3 -1.9
NH2SH Thiohydroxylamine 110.2 116.0 -5.8
NH2SH Thiohydroxylamine 111.6 116.0 -4.4
BH2NH2 Boranamine 114.2 114.1 0.1
NH2F monofluoroamine 106.3 109.3 -3.0

B3PW91/6-31G for aHNH

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 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 histogram chart histogram chart
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH3 Ammonia -10.4
Most positive difference CHSNH2 thioformamide 3.2