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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

PBEPBE/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' 1778 1762   -34 A'   1796  
2 A' 1347 1335   -63 A'   1398  
3 A' 1314 1302   -32 A'   1334  
4 A' 1206 1195   -17 A'   1212  
5 A' 1197 1186   69 A'   1117  
6 A' 1001 992   -44 A'   1036  
7 A' 712 705   -61 A'   766  
8 A' 612 607   -47 A'   654  
9 A' 565 560   -44 A'   604  
10 A' 471 467   -45 A'   512  
11 A' 351 347   -30 A'   377  
12 A' 337 334   -31 A'   365  
13 A' 234 232   -57 A'   289  
14 A' 190 189   18 A'   171  
15 A" 1164 1153   -25 A"   1178  
16 A" 655 649   1 A"   648  
17 A" 544 539   -20 A"   559  
18 A" 431 427   -34 A"   461  
19 A" 233 231   -24 A"   255  
20 A" 124 123   -3 A"   126  
21 A" 21 21   -39 A"   60  
The calculated vibrational frequencies were scaled by 0.9909

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.