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 119.2 124.2 -5.0
NH2CONH2 Urea 112.8 116.4 -3.6
C6H5NH2 aniline 114.9 120.9 -5.9
CH3NH2 methyl amine 111.0 116.9 -5.9
CH3CH2NH2 Ethylamine 111.1 116.2 -5.1
CHONH2 formamide 118.5 121.5 -3.0
CHONH2 formamide 120.0 119.1 0.9
HNCO Isocyanic acid 123.9 168.7 -44.8
C4H5N Pyrrole 125.1 125.1 0.0
CH3NHCH3 Dimethylamine 108.9 114.0 -5.1
C2H5N Aziridine 109.3 112.6 -3.3
CH2NH Methanimine 110.5 113.2 -2.7
HNC hydrogen isocyanide 180.0 180.0 0.0

B1B95/CEP-31G for aHNC

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


Differences greater than 15 are in the 15 bin. Differences less than -45 are in the -45 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-45 -40 -35 -30 -25 -20 -15 -10 -5 0 5 10 15
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HNCO Isocyanic acid -44.8
Most positive difference CHONH2 formamide 0.9