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 118.6 119.1 -0.5
CH3NH2 methyl amine 105.8 113.4 -7.6
CHONH2 formamide 121.6 119.1 2.5
CHSNH2 thioformamide 121.7 118.5 3.2
N2H4 Hydrazine 106.0 115.9 -9.9
NH3 Ammonia 106.7 117.2 -10.6
LiNH2 lithium amide 106.9 107.4 -0.5
NH2OH hydroxylamine 103.3 110.3 -7.1
NH2 Amino radical 103.4 106.2 -2.8
NH2SH Thiohydroxylamine 110.2 117.3 -7.1
NH2SH Thiohydroxylamine 111.6 117.3 -5.7
BH2NH2 Boranamine 114.2 114.3 -0.1

M06-2X/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
histogram chart 0 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 -10.6
Most positive difference CHSNH2 thioformamide 3.2