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Compare vibrational frequencies in CCCBDB for PCl5 (Phosphorus pentachloride)

PBEPBE/6-31G

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' 300 296   -98 A1'   394  
2 A1' 234 231   -33 A1'   264  
3 A2" 375 370   -95 A2"   465  
4 A2" 228 225   -74 A2"   299  
5 E' 450 443   -149 E'   592  
6 E' 199 196   -77 E'   273  
7 E' 61 60   -40 E'   100  
8 E" 194 192   -90 E"   282  
The calculated vibrational frequencies were scaled by 0.9862

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.