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Compare vibrational frequencies in CCCBDB for C2Cl6 (hexachloroethane)

CCSD/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 1040 982   7 A1g   975  
2 A1g 452 427   -4 A1g   431  
3 A1g 233 220   50 A1g   170  
4 A1u 92 86   25 A1u   61  
5 A2u 718 678   3 A2u   675  
6 A2u 396 374   2 A2u   372  
7 Eg 928 876   17 Eg   859  
8 Eg 358 338   -2 Eg   340  
9 Eg 236 223   -0 Eg   223  
10 Eu 836 789   11 Eu   778  
11 Eu 294 278   7 Eu   271  
12 Eu 174 164   -5 Eu   169  
The calculated vibrational frequencies were scaled by 0.9443

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.