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

Compare vibrational frequencies in CCCBDB for Cl2CS (Thiophosgene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -1137 A1 1137  
2   -505 A1 505  
3   -220 A1 220  
4   -473 B1 473 renumbered (B1 B2 switch)
5   -816 B2 816 renumbered (B1 B2 switch)
6   -294 B2 294 renumbered (B1 B2 switch)
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.