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Compare vibrational frequencies in CCCBDB for CF2CCl2 (difluorodichloroethylene)

MP2/CEP-121G

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 1690 1649   -100 A1   1749  
2 A1 927 905   -127 A1   1032  
3 A1 549 536   -86 A1   622  
4 A1 388 378   -56 A1   434  
5 A1 245 239   -19 A1   258  
6 A2 143 139   -28 A2   167  
7 B1 492 480   -84 B1   564 B1 and B2 switched
8 B1 311 303   -20 B1   323 B1 and B2 switched
9 B2 1177 1149   -178 B2   1327 B1 and B2 switched
10 B2 931 908   -81 B2   989 B1 and B2 switched
11 B2 426 416   -43 B2   459 B1 and B2 switched
12 B2 174 170   -22 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.976

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.