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)

wB97X-D/CEP-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' 800 800   -422 A'   1222  
2 A' 561 561   -133 A'   694  
3 A' 437 437   -52 A'   489  
4 A' 310 310   -172 A'   482  
5 A' 213 213   -106 A'   319  
6 A' 137 137   -87 A'   224  
7 A" 666 666   -10 A"   676  
8 A" 332 332   -167 A"   499  
9 A" 278 278   -134 A"   412  
The calculated vibrational frequencies were scaled by 1

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.