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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B3PW91/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' 1863 1798   2 A'   1796  
2 A' 1424 1374   -24 A'   1398  
3 A' 1360 1312   -22 A'   1334  
4 A' 1234 1191   -21 A'   1212  
5 A' 1230 1187   70 A'   1117  
6 A' 1045 1009   -27 A'   1036  
7 A' 770 743   -23 A'   766  
8 A' 658 635   -19 A'   654  
9 A' 600 579   -25 A'   604  
10 A' 511 493   -19 A'   512  
11 A' 369 356   -21 A'   377  
12 A' 362 349   -16 A'   365  
13 A' 249 240   -49 A'   289  
14 A' 175 168   -3 A'   171  
15 A" 1194 1152   -26 A"   1178  
16 A" 664 641   -7 A"   648  
17 A" 574 554   -5 A"   559  
18 A" 466 450   -11 A"   461  
19 A" 245 236   -19 A"   255  
20 A" 125 120   -6 A"   126  
21 A" 26 25   -35 A"   60  
The calculated vibrational frequencies were scaled by 0.965

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.