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 FNO3 (Fluorine nitrate)

MP2/6-31+G**

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' 1984 1866   107 A'   1759  
2 A' 1325 1246   -55 A'   1301  
3 A' 939 883   -45 A'   928  
4 A' 759 714   -90 A'   804  
5 A' 590 555   -78 A'   633  
6 A' 377 354   -101 A'   455  
7 A' 277 261   -42 A'   303  
8 A" 676 636   -73 A"   709  
9 A" 142 133   -19 A"   152  
The calculated vibrational frequencies were scaled by 0.9406

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.