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 119.2 124.0 -4.7
NH2CONH2 Urea 112.8 117.0 -4.2
CH3CSNH2 Ethanethioamide 124.0 122.1 1.9
CH3CSNH2 Ethanethioamide 114.4 119.3 -4.9
CH3NH2 methyl amine 111.0 116.4 -5.4
CHONH2 formamide 118.5 121.8 -3.3
CHONH2 formamide 120.0 119.1 0.9
C4H5N Pyrrole 125.1 125.1 -0.0
CHSNH2 thioformamide 117.9 122.0 -4.1
CHSNH2 thioformamide 120.4 119.4 1.0
HNCNH diiminomethane 118.6 131.5 -12.8
CH2NH Methanimine 110.5 114.0 -3.5

M06-2X/6-31G for aHNC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCNH diiminomethane -12.8
Most positive difference CH3CSNH2 Ethanethioamide 1.9