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 122.6 122.1 0.5
CH3CONH2 Acetamide 122.0 121.4 0.6
C3H7NO dimethylformamide 123.5 125.0 -1.5
HNCO Isocyanic acid 172.6 172.6 0.0
HCONHCH3 N-methylformamide 124.6 124.6 0.0
C3H3NO Oxazole 115.0 113.5 1.5

B3LYP/CEP-121G for aNCO

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H7NO dimethylformamide -1.5
Most positive difference C3H3NO Oxazole 1.5