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Compare vibrational frequencies in CCCBDB for C2F4 (Tetrafluoroethylene)

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 Ag 1858 1827   -45 Ag   1872  
2 Ag 776 763   -15 Ag   778  
3 Ag 379 373   -21 Ag   394  
4 Au 186 183   -7 Au   190  
5 B1u 1170 1151   -35 B1u   1186  
6 B1u 529 520   -38 B1u   558  
7 B2g 420 413   -95 B2g   508  
8 B2u 1324 1302   -35 B2u   1337  
9 B2u 194 191   -27 B2u   218  
10 B3g 1325 1303   -37 B3g   1340  
11 B3g 526 517   -34 B3g   551  
12 B3u 400 393   -13 B3u   406  
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.