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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

HF/CEP-121G

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' 1990 1816   20 A'   1796  
2 A' 1485 1356   -42 A'   1398  
3 A' 1398 1276   -58 A'   1334  
4 A' 1285 1173   -39 A'   1212  
5 A' 1250 1141   24 A'   1117  
6 A' 1055 963   -73 A'   1036  
7 A' 761 694   -72 A'   766  
8 A' 660 602   -52 A'   654  
9 A' 608 554   -50 A'   604  
10 A' 508 464   -48 A'   512  
11 A' 378 345   -32 A'   377  
12 A' 369 336   -29 A'   365  
13 A' 267 244   -45 A'   289  
14 A' 176 161   -10 A'   171  
15 A" 1254 1144   -34 A"   1178  
16 A" 727 663   15 A"   648  
17 A" 583 532   -27 A"   559  
18 A" 467 427   -34 A"   461  
19 A" 259 236   -19 A"   255  
20 A" 141 128   2 A"   126  
21 A" 35 32   -28 A"   60  
The calculated vibrational frequencies were scaled by 0.9125

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.