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Compare vibrational frequencies in CCCBDB for CF2CCl2 (difluorodichloroethylene)

PBEPBE/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 A1 1758 1742   -7 A1   1749  
2 A1 1005 996   -36 A1   1032  
3 A1 578 572   -50 A1   622  
4 A1 395 391   -43 A1   434  
5 A1 229 227   -31 A1   258  
6 A2 149 148   -19 A2   167  
7 B1 611 605   41 B1   564 B1 and B2 switched
8 B1 299 296   -27 B1   323 B1 and B2 switched
9 B2 1326 1314   -13 B2   1327 B1 and B2 switched
10 B2 883 875   -114 B2   989 B1 and B2 switched
11 B2 438 434   -25 B2   459 B1 and B2 switched
12 B2 171 170   -22 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9909

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.