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)

B2PLYP=FULL/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' 962 962   -260 A'   1222  
2 A' 371 371   -323 A'   694  
3 A' 343 343   -146 A'   489  
4 A' 225 225   -257 A'   482  
5 A' 186 186   -133 A'   319  
6 A' 113 113   -111 A'   224  
7 A" 588 588   -88 A"   676  
8 A" 270 270   -229 A"   499  
9 A" 123 123   -289 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.