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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

HF/aug-cc-pVTZ

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' 2018 1837   41 A'   1796  
2 A' 1549 1410   12 A'   1398  
3 A' 1483 1350   16 A'   1334  
4 A' 1380 1256   44 A'   1212  
5 A' 1334 1215   98 A'   1117  
6 A' 1147 1044   8 A'   1036  
7 A' 848 772   6 A'   766  
8 A' 724 660   6 A'   654  
9 A' 664 604   0 A'   604  
10 A' 566 515   3 A'   512  
11 A' 406 369   -8 A'   377  
12 A' 394 359   -6 A'   365  
13 A' 281 256   -33 A'   289  
14 A' 186 170   -1 A'   171  
15 A" 1341 1221   43 A"   1178  
16 A" 780 710   62 A"   648  
17 A" 647 589   30 A"   559  
18 A" 520 473   12 A"   461  
19 A" 278 253   -2 A"   255  
20 A" 145 132   6 A"   126  
21 A" 48 43   -17 A"   60  
The calculated vibrational frequencies were scaled by 0.9104

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.