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
C3H7NO dimethylformamide 120.8 120.9 -0.1
C3H7NO dimethylformamide 122.3 121.7 0.6
C3H7NO dimethylformamide 113.9 117.4 -3.5
N(CH3)3 Trimethylamine 110.9 112.0 -1.1
C4H5N Pyrrole 109.8 109.5 0.3
C5H5N Pyridine 116.7 117.8 -1.1
HCONHCH3 N-methylformamide 121.4 122.4 -1.0
C4H9N Pyrrolidine 105.2 105.5 -0.3
CH3NHCH3 Dimethylamine 112.2 113.6 -1.4
C2H5N Aziridine 60.3 61.0 -0.7
C3H3NO Oxazole 103.9 104.0 -0.1
C4H4N2 Pyrazine 115.7 116.7 -1.0
NH2CN cyanamide 178.2 178.0 0.2
C2H6N2O2 Dimethylnitroamine 127.6 119.6 8.0

HF/cc-pVTZ for aCNC

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H7NO dimethylformamide -3.5
Most positive difference C2H6N2O2 Dimethylnitroamine 8.0