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
CH3NH2 methyl amine 111.0 111.2 -0.2
CH3CH2NH2 Ethylamine 111.1 111.3 -0.2
CHONH2 formamide 118.5 121.2 -2.7
CHONH2 formamide 120.0 119.5 0.5
HNCO Isocyanic acid 123.9 123.3 0.6
CH3NHCH3 Dimethylamine 108.9 110.1 -1.2
HNCNH diiminomethane 118.6 118.1 0.6
C2H5N Aziridine 109.3 111.7 -2.4
CH2NH Methanimine 110.5 111.8 -1.3
HNC hydrogen isocyanide 180.0 180.0 0.0

HF/cc-pVQZ for aHNC

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHONH2 formamide -2.7
Most positive difference HNCNH diiminomethane 0.6