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Compare vibrational frequencies in CCCBDB for PCl5 (Phosphorus pentachloride)

B3LYP/aug-cc-pVDZ

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' 364 353   -41 A1'   394  
2 A1' 269 261   -3 A1'   264  
3 A2" 439 426   -39 A2"   465  
4 A2" 283 275   -24 A2"   299  
5 E' 532 516   -76 E'   592  
6 E' 257 249   -24 E'   273  
7 E' 81 78   -22 E'   100  
8 E" 245 238   -44 E"   282  
The calculated vibrational frequencies were scaled by 0.9704

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.