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 ONONO (Nitrosyl nitrite)

HF/daug-cc-pVTZ

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 2062 1865   125 A1   1740  
2 A1 1228 1111   137 A1   974  
3 A1 576 521   126 A1   395  
4 A1 330 299           
5 A2 255 231   21 A2   210  
6 B1 160 145   5 B1   140  
7 B2 1997 1806   109 B2   1697  
8 B2 938 848   144 B2   705  
9 B2 759 686   306 B2   380  
The calculated vibrational frequencies were scaled by 0.9046

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.