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Compare vibrational frequencies in CCCBDB for CBrCl2F (bromodichlorofluoromethane)

QCISD/3-21G

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 A' 1135 1100   20 A'   1080  
2 A' 753 730   -66 A'   796  
3 A' 410 397   -105 A'   502  
4 A' 306 297   -42 A'   339  
5 A' 272 263   -43 A'   306  
6 A' 197 191   -27 A'   218  
7 A" 713 691   -147 A"   838  
8 A" 337 327   -65 A"   392  
9 A" 185 180   -24 A"   204  
The calculated vibrational frequencies were scaled by 0.9692

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.