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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

PBEPBE/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' 1774 1749   -47 A'   1796  
2 A' 1334 1316   -82 A'   1398  
3 A' 1264 1247   -87 A'   1334  
4 A' 1152 1136   -76 A'   1212  
5 A' 1135 1120   3 A'   1117  
6 A' 968 954   -82 A'   1036  
7 A' 696 687   -79 A'   766  
8 A' 595 587   -67 A'   654  
9 A' 552 544   -60 A'   604  
10 A' 460 453   -59 A'   512  
11 A' 345 340   -37 A'   377  
12 A' 332 328   -37 A'   365  
13 A' 238 235   -54 A'   289  
14 A' 171 169   -2 A'   171  
15 A" 1097 1082   -96 A"   1178  
16 A" 609 601   -47 A"   648  
17 A" 501 494   -65 A"   559  
18 A" 411 405   -56 A"   461  
19 A" 222 219   -36 A"   255  
20 A" 114 113   -13 A"   126  
21 A" 2 2   -58 A"   60  
The calculated vibrational frequencies were scaled by 0.9862

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.