return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CF2CCl2 (difluorodichloroethylene)

QCISD(T)/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 A1 1793 1709   -40 A1   1749  
2 A1 1037 988   -44 A1   1032  
3 A1 626 596   -26 A1   622  
4 A1 433 413   -21 A1   434  
5 A1 256 244   -14 A1   258  
6 A2 155 148   -19 A2   167  
7 B1 574 547   -17 B1   564 B1 and B2 switched
8 B1 318 303   -20 B1   323 B1 and B2 switched
9 B2 1367 1303   -24 B2   1327 B1 and B2 switched
10 B2 1000 953   -36 B2   989 B1 and B2 switched
11 B2 458 436   -23 B2   459 B1 and B2 switched
12 B2 183 175   -17 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9531

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.