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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 1313 1295   -125 A1g   1420  
2 A1g 728 718   -91 A1g   809  
3 A1g 329 324   -25 A1g   349  
4 A1u 52 51   -17 A1u   68  
5 A2u 1047 1032   -85 A2u   1117  
6 A2u 627 618   -96 A2u   714  
7 Eg 1156 1140   -97 Eg   1237  
8 Eg 562 555   -65 Eg   620  
9 Eg 336 332   -48 Eg   380  
10 Eu 1175 1159   -92 Eu   1251  
11 Eu 460 453   -69 Eu   523  
12 Eu 199 196   -20 Eu   216  
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.