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
C4H10O Propane, 2-methoxy- 47.0 110.7 -63.7

B3LYP/STO-3G for dCOCH

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


Differences greater than 50 are in the 50 bin. Differences less than -70 are in the -70 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-70 -60 -50 -40 -30 -20 -10 0 10 20 30 40 50
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H10O Propane, 2-methoxy- -63.7
Most positive difference C4H10O Propane, 2-methoxy- -63.7