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Compare vibrational frequencies in CCCBDB for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

CCSD(T)/6-31G**

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1681 -28 A1 1709  
2 A1 1144 -24 A1 1168 perturbed
3 A1 540 -25 A1 565  
4 A1 314 -13 A1 327  
5 A1 159 -10 A1 169  
6 A2 465   A2   solid phase 351
7 A2 139 -11 A2 150 estimate
8 B1 318   B1   B1 and B2 switched, 533 questionable
9 B2 1187 -22 B2 1209 B1 and B2 switched
10 B2 922 -36 B2 958 B1 and B2 switched, perturbed
11 B2 412 -19 B2 431 B1 and B2 switched
12 B2 396 -19 B2 415 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9485

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.