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 CBr2ClF (dibromochlorofluoromethane)

BLYP/3-21G*

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 A' 1052 1045   -30 A'   1075  
2 A' 646 642   -164 A'   806  
3 A' 407 404   -56 A'   460  
4 A' 303 301   -40 A'   341  
5 A' 243 241   -27 A'   268  
6 A' 150 149   -13 A'   162  
7 A" 680 675   -79 A"   754  
8 A" 275 273   -35 A"   308  
9 A" 180 179   -17 A"   196  
The calculated vibrational frequencies were scaled by 0.9935

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.