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

Compare vibrational frequencies in CCCBDB for H2S2 (HSSH)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2649 93 A 2556  
2 A 924 42 A 882  
3 A 573 58 A 515  
4 A 280 -138 A 417  
5 B 2648 90 B 2559  
6 B 925 47 B 878  
The calculated vibrational frequencies were scaled by 0.8165

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.