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Compare vibrational frequencies in CCCBDB for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

PBEPBEultrafine/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 1713 1685   -24 A1   1709  
2 A1 1157 1137   -31 A1   1168 perturbed
3 A1 552 543   -22 A1   565  
4 A1 319 314   -13 A1   327  
5 A1 163 160   -9 A1   169  
6 A2 483 475    A2     solid phase 351
7 A2 140 138   -12 A2   150 estimate
8 B1 334 329    B1     B1 and B2 switched, 533 questionable
9 B2 1207 1187   -22 B2   1209 B1 and B2 switched
10 B2 928 913   -45 B2   958 B1 and B2 switched, perturbed
11 B2 418 411   -20 B2   431 B1 and B2 switched
12 B2 404 397   -18 B2   415 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9835

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.