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 119.2 123.6 -4.3
NH2CONH2 Urea 112.8 116.5 -3.7
CH3CSNH2 Ethanethioamide 124.0 122.0 2.0
CH3CSNH2 Ethanethioamide 114.4 118.8 -4.4
CH3NH2 methyl amine 111.0 110.8 0.2
CHONH2 formamide 118.5 121.7 -3.2
CHONH2 formamide 120.0 119.2 0.8
C4H5N Pyrrole 125.1 125.1 -0.0
CHSNH2 thioformamide 117.9 121.9 -4.0
CHSNH2 thioformamide 120.4 119.1 1.3
HNCNH diiminomethane 118.6 125.5 -6.8
CH2NH Methanimine 110.5 111.7 -1.2
HNCS Isothiocyanic acid 131.7 145.6 -13.9

PBEPBE/3-21G* 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 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 HNCS Isothiocyanic acid -13.9
Most positive difference CH3CSNH2 Ethanethioamide 2.0