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Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B1B95/cc-pVDZ

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 1446 1390   -30 A1g   1420  
2 A1g 813 781   -28 A1g   809  
3 A1g 341 328   -21 A1g   349  
4 A1u 44 42   -26 A1u   68  
5 A2u 1129 1086   -31 A2u   1117  
6 A2u 710 682   -32 A2u   714  
7 Eg 1265 1216   -21 Eg   1237  
8 Eg 614 590   -30 Eg   620  
9 Eg 371 357   -23 Eg   380  
10 Eu 1283 1234   -17 Eu   1251  
11 Eu 517 497   -25 Eu   523  
12 Eu 196 188   -28 Eu   216  
The calculated vibrational frequencies were scaled by 0.9612

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.