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 119.2 122.6 -3.4
NH2CONH2 Urea 112.8 116.2 -3.4
CH3CSNH2 Ethanethioamide 124.0 122.1 1.9
CH3CSNH2 Ethanethioamide 114.4 119.0 -4.6
CH3NH2 methyl amine 111.0 110.4 0.6
CH3CH2NH2 Ethylamine 111.1 109.9 1.2
CHONH2 formamide 118.5 121.7 -3.2
CHONH2 formamide 120.0 119.3 0.7
HNCO Isocyanic acid 123.9 134.7 -10.8
C4H5N Pyrrole 125.1 125.2 -0.1
CHSNH2 thioformamide 117.9 121.9 -4.0
CHSNH2 thioformamide 120.4 119.2 1.2
CH3NHCH3 Dimethylamine 108.9 109.8 -0.9
HNCNH diiminomethane 118.6 124.5 -5.9
C2H5N Aziridine 109.3 106.7 2.7
CH2NH Methanimine 110.5 111.7 -1.2
HNCS Isothiocyanic acid 131.7 143.3 -11.6
HNC hydrogen isocyanide 180.0 180.0 0.0

BLYP/3-21G* for aHNC

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 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
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCS Isothiocyanic acid -11.6
Most positive difference C2H5N Aziridine 2.7