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
CH3CONH2 Acetamide 122.0 121.9 0.1
C3H7NO dimethylformamide 123.5 125.2 -1.7
CHONH2 formamide 124.7 124.8 -0.1
HNCO Isocyanic acid 172.6 173.2 -0.6
HCONHCH3 N-methylformamide 124.6 124.5 0.1
C3H3NO Oxazole 115.0 112.4 2.6

B3PW91/6-31G 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
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 -1.7
Most positive difference C3H3NO Oxazole 2.6