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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B3LYPultrafine/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' 1851 1773   -23 A'   1796  
2 A' 1414 1355   -43 A'   1398  
3 A' 1355 1298   -36 A'   1334  
4 A' 1238 1186   -26 A'   1212  
5 A' 1231 1179   62 A'   1117  
6 A' 1047 1003   -33 A'   1036  
7 A' 765 733   -33 A'   766  
8 A' 651 624   -30 A'   654  
9 A' 596 571   -33 A'   604  
10 A' 505 484   -28 A'   512  
11 A' 367 352   -25 A'   377  
12 A' 359 344   -21 A'   365  
13 A' 250 240   -49 A'   289  
14 A' 180 172   1 A'   171  
15 A" 1202 1152   -26 A"   1178  
16 A" 637 610   -38 A"   648  
17 A" 550 527   -32 A"   559  
18 A" 457 437   -24 A"   461  
19 A" 237 227   -28 A"   255  
20 A" 121 116   -10 A"   126  
21 A" 30 29   -31 A"   60  
The calculated vibrational frequencies were scaled by 0.958

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.