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 118.6 119.2 -0.6
C6H5NH2 aniline 113.9 118.7 -4.8
C6H5NH2 aniline 113.9 114.2 -0.3
CH3NH2 methyl amine 105.8 111.3 -5.5
CHONH2 formamide 121.6 119.4 2.2
CHSNH2 thioformamide 121.7 119.3 2.4
N2H4 Hydrazine 106.0 114.1 -8.1
NH3 Ammonia 106.7 114.0 -7.3
LiNH2 lithium amide 106.9 106.1 0.8
NH2OH hydroxylamine 103.3 106.1 -2.8
NH2 Amino radical 103.4 101.5 1.9
NH2SH Thiohydroxylamine 110.2 119.4 -9.2
NH2SH Thiohydroxylamine 111.6 119.4 -7.8
BH2NH2 Boranamine 114.2 114.0 0.2
NH2F monofluoroamine 106.3 105.8 0.5

SVWN/3-21G for aHNH

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


Differences greater than 2 are in the 2 bin. Differences less than -10 are in the -10 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 histogram chart histogram chart
-10 -9 -8 -7 -6 -5 -4 -3 -2 -1 0 1 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference NH2SH Thiohydroxylamine -9.2
Most positive difference CHSNH2 thioformamide 2.4