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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B2PLYP=FULLultrafine/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' 1855 1855   59 A'   1796  
2 A' 1404 1404   6 A'   1398  
3 A' 1363 1363   29 A'   1334  
4 A' 1274 1274   62 A'   1212  
5 A' 1236 1236   119 A'   1117  
6 A' 1040 1040   4 A'   1036  
7 A' 737 737   -29 A'   766  
8 A' 636 636   -18 A'   654  
9 A' 588 588   -16 A'   604  
10 A' 492 492   -20 A'   512  
11 A' 363 363   -14 A'   377  
12 A' 351 351   -14 A'   365  
13 A' 243 243   -46 A'   289  
14 A' 195 195   24 A'   171  
15 A" 1243 1243   65 A"   1178  
16 A" 690 690   42 A"   648  
17 A" 567 567   8 A"   559  
18 A" 453 453   -8 A"   461  
19 A" 243 243   -12 A"   255  
20 A" 132 132   6 A"   126  
21 A" 9i 9i   -69 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.