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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

wB97X-D/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 A' 1828 1828   32 A'   1796  
2 A' 1355 1355   -43 A'   1398  
3 A' 1278 1278   -56 A'   1334  
4 A' 1158 1158   -54 A'   1212  
5 A' 1144 1144   27 A'   1117  
6 A' 977 977   -59 A'   1036  
7 A' 704 704   -62 A'   766  
8 A' 607 607   -47 A'   654  
9 A' 556 556   -48 A'   604  
10 A' 463 463   -49 A'   512  
11 A' 348 348   -29 A'   377  
12 A' 338 338   -27 A'   365  
13 A' 248 248   -41 A'   289  
14 A' 160 160   -11 A'   171  
15 A" 1112 1112   -66 A"   1178  
16 A" 642 642   -6 A"   648  
17 A" 520 520   -39 A"   559  
18 A" 419 419   -42 A"   461  
19 A" 232 232   -23 A"   255  
20 A" 119 119   -7 A"   126  
21 A" 10 10   -50 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.