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 119.2 123.5 -4.2
NH2CONH2 Urea 112.8 117.1 -4.3
C6H5NH2 aniline 114.9 120.9 -6.0
CH3CSNH2 Ethanethioamide 124.0 122.2 1.8
CH3CSNH2 Ethanethioamide 114.4 119.2 -4.8
CH3NH2 methyl amine 111.0 116.1 -5.1
CH3CH2NH2 Ethylamine 111.1 116.2 -5.1
CHONH2 formamide 118.5 121.5 -3.0
CHONH2 formamide 120.0 119.2 0.8
HNCO Isocyanic acid 123.9 180.0 -56.1
C4H5N Pyrrole 125.1 125.2 -0.1
CHSNH2 thioformamide 117.9 121.7 -3.8
CHSNH2 thioformamide 120.4 119.7 0.7
CH3NHCH3 Dimethylamine 108.9 113.7 -4.8
HNCNH diiminomethane 118.6 128.6 -10.0
C2H5N Aziridine 109.3 115.1 -5.8
CH2NH Methanimine 110.5 114.8 -4.3
HNC hydrogen isocyanide 180.0 180.0 0.0

HF/CEP-31G for aHNC

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


Differences greater than 0 are in the 0 bin. Differences less than -60 are in the -60 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
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
-60 -55 -50 -45 -40 -35 -30 -25 -20 -15 -10 -5 0
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCO Isocyanic acid -56.1
Most positive difference CH3CSNH2 Ethanethioamide 1.8