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 CBrCl2F (bromodichlorofluoromethane)

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' 1055 1048   -32 A'   1080  
2 A' 682 678   -118 A'   796  
3 A' 434 431   -71 A'   502  
4 A' 301 299   -40 A'   339  
5 A' 274 272   -34 A'   306  
6 A' 199 198   -20 A'   218  
7 A" 650 645   -193 A"   838  
8 A" 333 331   -61 A"   392  
9 A" 189 188   -16 A"   204  
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.