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 119.2 122.0 -2.8
NH2CONH2 Urea 112.8 116.6 -3.8
CH3CSNH2 Ethanethioamide 124.0 122.1 1.9
CH3CSNH2 Ethanethioamide 114.4 119.4 -5.0
CH3NH2 methyl amine 111.0 111.3 -0.3
CH3CH2NH2 Ethylamine 111.1 111.1 -0.0
CHONH2 formamide 118.5 121.7 -3.2
CHONH2 formamide 120.0 119.4 0.6
C4H5N Pyrrole 125.1 125.3 -0.2
CHSNH2 thioformamide 117.9 122.0 -4.1
CHSNH2 thioformamide 120.4 119.5 0.9
HNCNH diiminomethane 118.6 125.4 -6.8
CH2NH Methanimine 110.5 113.1 -2.6

CID/3-21G for aHNC

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


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

  Species Name Difference (degrees)
Most negative difference HNCNH diiminomethane -6.8
Most positive difference CH3CSNH2 Ethanethioamide 1.9