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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

CISD/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' 1957 1835   39 A'   1796  
2 A' 1462 1371   -27 A'   1398  
3 A' 1383 1297   -37 A'   1334  
4 A' 1293 1212   0 A'   1212  
5 A' 1243 1165   48 A'   1117  
6 A' 1049 984   -52 A'   1036  
7 A' 754 707   -59 A'   766  
8 A' 643 603   -51 A'   654  
9 A' 596 559   -45 A'   604  
10 A' 497 466   -46 A'   512  
11 A' 370 347   -30 A'   377  
12 A' 360 338   -27 A'   365  
13 A' 260 244   -45 A'   289  
14 A' 183 172   1 A'   171  
15 A" 1266 1188   10 A"   1178  
16 A" 679 637   -11 A"   648  
17 A" 553 518   -41 A"   559  
18 A" 453 425   -36 A"   461  
19 A" 245 230   -25 A"   255  
20 A" 131 123   -3 A"   126  
21 A" 27 26   -34 A"   60  
The calculated vibrational frequencies were scaled by 0.9378

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.