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
NH2CONH2 Urea 118.6 119.4 -0.8
C6H5NH2 aniline 113.9 118.2 -4.3
CH3NH2 methyl amine 105.8 112.3 -6.5
CHSNH2 thioformamide 121.7 118.9 2.8
N2H4 Hydrazine 106.0 113.8 -7.8
NH3 Ammonia 106.7 114.9 -8.2
LiNH2 lithium amide 106.9 105.9 1.0
NH2OH hydroxylamine 103.3 109.5 -6.2
NH2 Amino radical 103.4 105.5 -2.1
NH2SH Thiohydroxylamine 110.2 114.7 -4.5
NH2SH Thiohydroxylamine 111.6 114.7 -3.1
BH2NH2 Boranamine 114.2 114.2 0.0
NH2F monofluoroamine 106.3 109.8 -3.5

B3LYP/CEP-121G for aHNH

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


Differences greater than 3 are in the 3 bin. Differences less than -9 are in the -9 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 histogram chart histogram chart histogram chart
-9 -8 -7 -6 -5 -4 -3 -2 -1 0 1 2 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH3 Ammonia -8.2
Most positive difference CHSNH2 thioformamide 2.8