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Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B1B95/6-31G**

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 1453 1387   -33 A1g   1420  
2 A1g 818 781   -28 A1g   809  
3 A1g 341 325   -24 A1g   349  
4 A1u 43 41   -27 A1u   68  
5 A2u 1146 1095   -22 A2u   1117  
6 A2u 708 676   -38 A2u   714  
7 Eg 1290 1231   -6 Eg   1237  
8 Eg 616 588   -32 Eg   620  
9 Eg 370 353   -27 Eg   380  
10 Eu 1303 1244   -6 Eu   1251  
11 Eu 513 490   -32 Eu   523  
12 Eu 195 186   -30 Eu   216  
The calculated vibrational frequencies were scaled by 0.9548

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.