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 118.6 118.8 -0.2
CH3NH2 methyl amine 105.8 111.7 -5.9
CHSNH2 thioformamide 121.7 118.4 3.3
N2H4 Hydrazine 106.0 113.6 -7.6
NH3 Ammonia 106.7 114.6 -7.9
LiNH2 lithium amide 106.9 106.7 0.2
NH2OH hydroxylamine 103.3 108.6 -5.3
NH2 Amino radical 103.4 104.7 -1.3
NH2SH Thiohydroxylamine 110.2 113.2 -3.0
NH2SH Thiohydroxylamine 111.6 113.2 -1.6
BH2NH2 Boranamine 114.2 113.8 0.4

TPSSh/6-31G for aHNH

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


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

  Species Name Difference (degrees)
Most negative difference NH3 Ammonia -7.9
Most positive difference CHSNH2 thioformamide 3.3