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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

BLYP/Def2TZVPP

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' 1735 1735   -61 A'   1796  
2 A' 1300 1300   -98 A'   1398  
3 A' 1239 1239   -95 A'   1334  
4 A' 1143 1143   -69 A'   1212  
5 A' 1099 1099   -18 A'   1117  
6 A' 978 978   -58 A'   1036  
7 A' 723 723   -43 A'   766  
8 A' 625 625   -29 A'   654  
9 A' 570 570   -34 A'   604  
10 A' 487 487   -25 A'   512  
11 A' 354 354   -23 A'   377  
12 A' 347 347   -18 A'   365  
13 A' 252 252   -37 A'   289  
14 A' 171 171   0 A'   171  
15 A" 1047 1047   -131 A"   1178  
16 A" 624 624   -24 A"   648  
17 A" 536 536   -23 A"   559  
18 A" 437 437   -24 A"   461  
19 A" 236 236   -19 A"   255  
20 A" 121 121   -5 A"   126  
21 A" 36 36   -24 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.