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 119.2 123.1 -3.9
NH2CONH2 Urea 112.8 117.1 -4.3
CH3CSNH2 Ethanethioamide 124.0 122.2 1.8
CH3CSNH2 Ethanethioamide 114.4 119.6 -5.2
CH3NH2 methyl amine 111.0 114.4 -3.4
CH3CH2NH2 Ethylamine 111.1 114.2 -3.1
CHONH2 formamide 118.5 121.7 -3.2
CHONH2 formamide 120.0 119.5 0.5
C4H5N Pyrrole 125.1 125.2 -0.1
CHSNH2 thioformamide 117.9 122.0 -4.1
CHSNH2 thioformamide 120.4 119.8 0.6
HNCNH diiminomethane 118.6 126.7 -8.1
CH2NH Methanimine 110.5 114.0 -3.5
HNCS Isothiocyanic acid 131.7 163.5 -31.8
HNC hydrogen isocyanide 180.0 180.0 0.0

CID/6-31G for aHNC

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


Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-35 -30 -25 -20 -15 -10 -5 0 5 10 15 20 25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCS Isothiocyanic acid -31.8
Most positive difference CH3CSNH2 Ethanethioamide 1.8