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 119.2 118.8 0.4
NH2CONH2 Urea 112.8 113.7 -1.0
CH3CSNH2 Ethanethioamide 124.0 122.0 2.0
CH3CSNH2 Ethanethioamide 114.4 119.0 -4.6
CH3NH2 methyl amine 111.0 111.0 -0.0
CHONH2 formamide 118.5 121.4 -2.9
CHONH2 formamide 120.0 119.4 0.6
C4H5N Pyrrole 125.1 125.1 0.0
CHSNH2 thioformamide 117.9 121.7 -3.8
CHSNH2 thioformamide 120.4 119.4 1.0
HNCNH diiminomethane 118.6 120.7 -2.0
CH2NH Methanimine 110.5 111.0 -0.5
HNCS Isothiocyanic acid 131.7 135.9 -4.2

mPW1PW91/TZVP for aHNC

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


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

  Species Name Difference (degrees)
Most negative difference CH3CSNH2 Ethanethioamide -4.6
Most positive difference CH3CSNH2 Ethanethioamide 2.0