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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3073 A1 3073  
2   -2101 A1 2101  
3   -1415 A1 1415  
4   -1175 A1 1175  
5   -565 B1 565 B1 and B2 switched
6   -406 B1 406 B1 and B2 switched
7   -3150 B2 3150 B1 and B2 switched
8   -1110 B2 1110 B1 and B2 switched
9   -420 B2 420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.974

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.