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Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

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 A1g 1364 1345   -75 A1g   1420  
2 A1g 776 765   -44 A1g   809  
3 A1g 333 328   -21 A1g   349  
4 A1u 43 43   -25 A1u   68  
5 A2u 1089 1073   -44 A2u   1117  
6 A2u 677 667   -47 A2u   714  
7 Eg 1208 1191   -46 Eg   1237  
8 Eg 588 580   -40 Eg   620  
9 Eg 356 351   -29 Eg   380  
10 Eu 1221 1203   -47 Eu   1251  
11 Eu 492 485   -38 Eu   523  
12 Eu 198 195   -21 Eu   216  
The calculated vibrational frequencies were scaled by 0.9857

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.