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 118.6 112.9 5.7
CH3NH2 methyl amine 105.8 105.5 0.3
CHSNH2 thioformamide 121.7 118.8 2.9
N2H4 Hydrazine 106.0 106.4 -0.4
NH2CN cyanamide 112.7 111.2 1.5
NH3 Ammonia 106.7 105.8 0.9
LiNH2 lithium amide 106.9 105.0 1.9
NH2OH hydroxylamine 103.3 104.9 -1.6
NH2 Amino radical 103.4 102.8 0.6
NH2SH Thiohydroxylamine 110.2 107.9 2.3
NH2SH Thiohydroxylamine 111.6 107.9 3.7
BH2NH2 Boranamine 114.2 113.6 0.6
NH2F monofluoroamine 106.3 104.6 1.7

QCISD(T)/6-31G* for aHNH

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH2OH hydroxylamine -1.6
Most positive difference NH2CONH2 Urea 5.7