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Compare vibrational frequencies in CCCBDB for Cl2CS (Thiophosgene)

BLYP/cc-pV(T+d)Z

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 1081 1077   -60 A1   1137  
2 A1 462 460   -45 A1   505  
3 A1 283 281   61 A1   220  
4 B1 465 463   -10 B1   473 renumbered (B1 B2 switch)
5 B2 677 674   -142 B2   816 renumbered (B1 B2 switch)
6 B2 289 288   -6 B2   294 renumbered (B1 B2 switch)
The calculated vibrational frequencies were scaled by 0.9958

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.