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 IF5 (pentafluoroiodine)

MP2/SDD

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 A1 573 553   -157 A1   710  
2 A1 525 507   -109 A1   616  
3 A1 259 250   -68 A1   318  
4 B1 219 211   -65 B1   276 B1 B2 switched
5 B2 517 500   -104 B2   604  
6 B2 162 156    B2     181 +- 20 est. from thermo
7 E 591 571   -20 E   591  
8 E 289 279   -45 E   324  
9 E 155 149   -40 E   189  
The calculated vibrational frequencies were scaled by 0.9653

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.