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Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B3LYP/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 1400 1353   -67 A1g   1420  
2 A1g 799 773   -36 A1g   809  
3 A1g 343 332   -17 A1g   349  
4 A1u 54 52   -16 A1u   68  
5 A2u 1109 1072   -45 A2u   1117  
6 A2u 706 682   -32 A2u   714  
7 Eg 1218 1177   -60 Eg   1237  
8 Eg 608 588   -32 Eg   620  
9 Eg 375 362   -18 Eg   380  
10 Eu 1231 1190   -61 Eu   1251  
11 Eu 516 498   -24 Eu   523  
12 Eu 213 206   -10 Eu   216  
The calculated vibrational frequencies were scaled by 0.9668

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.