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 C2F2 (difluoroacetylene)

HF/6-311+G(3df,2p)

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 Σg 2765 2512   76 Σg   2436  
2 Σg 870 790   3 Σg   787  
3 Σu 1489 1353   3 Σu   1350  
4 Πg 551 501   231 Πg   270  
5 Πu 336 305   37 Πu   268  
The calculated vibrational frequencies were scaled by 0.9086

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.