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Compare vibrational frequencies in CCCBDB for CF2CCl2 (difluorodichloroethylene)

mPW1PW91/cc-pVTZ

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 1813 1739   -10 A1   1749  
2 A1 1067 1024   -8 A1   1032  
3 A1 644 618   -4 A1   622  
4 A1 444 426   -8 A1   434  
5 A1 259 249   -9 A1   258  
6 A2 157 150   -17 A2   167  
7 B1 620 594   30 B1   564 B1 and B2 switched
8 B1 334 320   -3 B1   323 B1 and B2 switched
9 B2 1366 1310   -17 B2   1327 B1 and B2 switched
10 B2 997 956   -33 B2   989 B1 and B2 switched
11 B2 465 446   -13 B2   459 B1 and B2 switched
12 B2 187 180   -12 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9592

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.