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 ClOF3 (Chlorine trifluoride oxide)

mPW1PW91/6-31G

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' 843 798   -424 A'   1222  
2 A' 585 554   -140 A'   694  
3 A' 448 424   -65 A'   489  
4 A' 317 300   -182 A'   482  
5 A' 210 199   -120 A'   319  
6 A' 131 124   -100 A'   224  
7 A" 694 657   -19 A"   676  
8 A" 325 307   -192 A"   499  
9 A" 274 259   -153 A"   412  
The calculated vibrational frequencies were scaled by 0.9466

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.