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
C4H4N2O2 Uracil 126.7 128.5 -1.8
C3H7NO dimethylformamide 120.8 120.7 0.1
C3H7NO dimethylformamide 122.3 121.9 0.4
C3H7NO dimethylformamide 113.9 117.4 -3.5
N(CH3)3 Trimethylamine 110.9 111.4 -0.5
C4H5N Pyrrole 109.8 109.7 0.1
C5H5N Pyridine 116.7 117.6 -0.9
C5H11N Piperidine 109.8 112.5 -2.7
HCONHCH3 N-methylformamide 121.4 121.6 -0.2
C4H9N Pyrrolidine 105.2 105.2 0.0
CH3NHCH3 Dimethylamine 112.2 113.3 -1.1
C2H5N Aziridine 60.3 60.8 -0.6
C3H3NO Oxazole 103.9 103.9 -0.0
C4H4N2 Pyrazine 115.7 116.4 -0.7
NH2CN cyanamide 178.2 176.8 1.4
C2H6N2O2 Dimethylnitroamine 127.6 120.3 7.3

TPSSh/6-31+G** 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 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 7.3