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

Compare vibrational frequencies in CCCBDB for ZnCH2 (Zinc methylene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 30 A1 2959  
2 A1 1250 -91 A1 1342  
3 A1 408 -106 A1 514  
4 B1 569 44 B1 525  
5 B2 3114 67 B2 3047  
6 B2 519 -25 B2 544  
The calculated vibrational frequencies were scaled by 0.9975

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.