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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B2PLYP=FULLultrafine/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 A' 1865 1865   69 A'   1796  
2 A' 1439 1439   41 A'   1398  
3 A' 1374 1374   40 A'   1334  
4 A' 1257 1257   45 A'   1212  
5 A' 1241 1241   124 A'   1117  
6 A' 1055 1055   19 A'   1036  
7 A' 769 769   3 A'   766  
8 A' 654 654   -0 A'   654  
9 A' 601 601   -3 A'   604  
10 A' 508 508   -4 A'   512  
11 A' 370 370   -7 A'   377  
12 A' 361 361   -4 A'   365  
13 A' 250 250   -39 A'   289  
14 A' 181 181   10 A'   171  
15 A" 1224 1224   46 A"   1178  
16 A" 639 639   -9 A"   648  
17 A" 553 553   -6 A"   559  
18 A" 461 461   -0 A"   461  
19 A" 239 239   -16 A"   255  
20 A" 122 122   -4 A"   126  
21 A" 32 32   -28 A"   60  
The calculated vibrational frequencies were scaled by 1

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.