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 119.2 123.0 -3.8
NH2CONH2 Urea 112.8 117.1 -4.3
C6H5NH2 aniline 114.9 118.6 -3.7
CH3CSNH2 Ethanethioamide 124.0 121.8 2.2
CH3CSNH2 Ethanethioamide 114.4 119.5 -5.1
CH3NH2 methyl amine 111.0 114.3 -3.3
CH3CH2NH2 Ethylamine 111.1 113.6 -2.5
CHONH2 formamide 118.5 121.3 -2.8
CHONH2 formamide 120.0 119.5 0.5
HNCO Isocyanic acid 123.9 137.5 -13.6
C4H5N Pyrrole 125.1 124.9 0.2
CHSNH2 thioformamide 117.9 121.5 -3.6
CHSNH2 thioformamide 120.4 119.8 0.6
CH3NHCH3 Dimethylamine 108.9 111.9 -3.0
HNCNH diiminomethane 118.6 128.1 -9.4
C2H5N Aziridine 109.3 111.6 -2.3
CH2NH Methanimine 110.5 113.3 -2.8
HNCS Isothiocyanic acid 131.7 149.3 -17.6
HNC hydrogen isocyanide 180.0 180.0 0.0

MP2/SDD for aHNC

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


Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCS Isothiocyanic acid -17.6
Most positive difference CH3CSNH2 Ethanethioamide 2.2