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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

PBEPBE/cc-pVTZ

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' 1764 1752   -44 A'   1796  
2 A' 1338 1329   -69 A'   1398  
3 A' 1282 1273   -61 A'   1334  
4 A' 1177 1169   -43 A'   1212  
5 A' 1141 1133   16 A'   1117  
6 A' 1002 995   -41 A'   1036  
7 A' 741 736   -30 A'   766  
8 A' 635 630   -24 A'   654  
9 A' 578 574   -30 A'   604  
10 A' 493 490   -22 A'   512  
11 A' 357 355   -22 A'   377  
12 A' 350 347   -18 A'   365  
13 A' 247 245   -44 A'   289  
14 A' 170 169   -2 A'   171  
15 A" 1093 1086   -92 A"   1178  
16 A" 629 624   -24 A"   648  
17 A" 545 542   -17 A"   559  
18 A" 444 441   -20 A"   461  
19 A" 236 234   -21 A"   255  
20 A" 119 118   -8 A"   126  
21 A" 34 34   -26 A"   60  
The calculated vibrational frequencies were scaled by 0.9931

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.