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

AM1

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 A1 1810 1726   17 A1   1709  
2 A1 1372 1308   140 A1   1168 perturbed
3 A1 651 621   56 A1   565  
4 A1 343 327   0 A1   327  
5 A1 178 169   0 A1   169  
6 A2 574 547    A2     solid phase 351
7 A2 118 113   -37 A2   150 estimate
8 B1 403 385    B1     B1 and B2 switched, 533 questionable
9 B2 1477 1408   199 B2   1209 B1 and B2 switched
10 B2 1015 968   10 B2   958 B1 and B2 switched, perturbed
11 B2 461 440   9 B2   431 B1 and B2 switched
12 B2 439 418   3 B2   415 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.