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Compare vibrational frequencies in CCCBDB for PCl5 (Phosphorus pentachloride)

mPW1PW91/cc-pVTZ

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' 394 378   -16 A1'   394  
2 A1' 287 275   11 A1'   264  
3 A2" 470 451   -14 A2"   465  
4 A2" 297 285   -14 A2"   299  
5 E' 581 557   -35 E'   592  
6 E' 271 260   -13 E'   273  
7 E' 90 86   -14 E'   100  
8 E" 258 248   -34 E"   282  
The calculated vibrational frequencies were scaled by 0.9592

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.