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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

CCD/3-21G*

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' 1882 1800   4 A'   1796  
2 A' 1422 1360   -38 A'   1398  
3 A' 1373 1313   -21 A'   1334  
4 A' 1320 1263   51 A'   1212  
5 A' 1245 1191   74 A'   1117  
6 A' 1046 1000   -36 A'   1036  
7 A' 741 709   -57 A'   766  
8 A' 638 610   -44 A'   654  
9 A' 592 566   -38 A'   604  
10 A' 497 476   -36 A'   512  
11 A' 361 345   -32 A'   377  
12 A' 354 339   -26 A'   365  
13 A' 244 233   -56 A'   289  
14 A' 193 184   13 A'   171  
15 A" 1294 1238   60 A"   1178  
16 A" 688 658   10 A"   648  
17 A" 563 538   -21 A"   559  
18 A" 461 440   -21 A"   461  
19 A" 245 234   -21 A"   255  
20 A" 133 128   2 A"   126  
21 A" 11i 11i   -71 A"   60  
The calculated vibrational frequencies were scaled by 0.9565

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.