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Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

PBEPBE/6-311G**

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 1341 1328   -92 A1g   1420  
2 A1g 771 764   -45 A1g   809  
3 A1g 332 329   -20 A1g   349  
4 A1u 50 50   -18 A1u   68  
5 A2u 1069 1059   -58 A2u   1117  
6 A2u 681 675   -39 A2u   714  
7 Eg 1165 1154   -83 Eg   1237  
8 Eg 586 581   -39 Eg   620  
9 Eg 360 356   -24 Eg   380  
10 Eu 1181 1171   -80 Eu   1251  
11 Eu 497 493   -30 Eu   523  
12 Eu 203 201   -15 Eu   216  
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.