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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 2988 29 A1 2959  
2 A1 1238 -104 A1 1342  
3 A1 405 -108 A1 514  
4 B1 573 48 B1 525  
5 B2 3114 67 B2 3047  
6 B2 519 -25 B2 544  
The calculated vibrational frequencies were scaled by 0.9961

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.