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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B2PLYP=FULL/aug-cc-pVDZ

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' 1840 1770   -26 A'   1796  
2 A' 1402 1348   -50 A'   1398  
3 A' 1320 1269   -65 A'   1334  
4 A' 1197 1151   -61 A'   1212  
5 A' 1183 1138   21 A'   1117  
6 A' 1020 981   -55 A'   1036  
7 A' 750 721   -45 A'   766  
8 A' 644 620   -34 A'   654  
9 A' 590 568   -36 A'   604  
10 A' 500 481   -31 A'   512  
11 A' 366 352   -25 A'   377  
12 A' 358 344   -21 A'   365  
13 A' 254 245   -44 A'   289  
14 A' 172 165   -6 A'   171  
15 A" 1138 1095   -83 A"   1178  
16 A" 655 630   -18 A"   648  
17 A" 562 541   -18 A"   559  
18 A" 453 436   -25 A"   461  
19 A" 244 235   -20 A"   255  
20 A" 125 120   -6 A"   126  
21 A" 37 35   -25 A"   60  
The calculated vibrational frequencies were scaled by 0.9618

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.