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Compare vibrational frequencies in CCCBDB for CF2CCl2 (difluorodichloroethylene)

B3LYP/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 1794 1726   -23 A1   1749  
2 A1 1039 1000   -32 A1   1032  
3 A1 608 585   -37 A1   622  
4 A1 421 405   -29 A1   434  
5 A1 257 247   -11 A1   258  
6 A2 159 153   -14 A2   167  
7 B1 648 623   59 B1   564 B1 and B2 switched
8 B1 334 321   -2 B1   323 B1 and B2 switched
9 B2 1366 1314   -13 B2   1327 B1 and B2 switched
10 B2 936 900   -89 B2   989 B1 and B2 switched
11 B2 463 445   -14 B2   459 B1 and B2 switched
12 B2 184 177   -15 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.962

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.