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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 A1 1025 -112 A1 1137  
2 A1 399 -106 A1 505  
3 A1 251 31 A1 220  
4 B1 405 -68 B1 473 renumbered (B1 B2 switch)
5 B2 664 -152 B2 816 renumbered (B1 B2 switch)
6 B2 270 -24 B2 294 renumbered (B1 B2 switch)
The calculated vibrational frequencies were scaled by 0.9692

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.