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Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

mPW1PW91/3-21G

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 1560 1490   -250 A1   1740  
2 A1 1009 963   -10 A1   974  
3 A1 438 418   23 A1   395  
4 A1 214 204           
5 A2 209 199   -11 A2   210  
6 B1 119 113   -27 B1   140  
7 B2 1497 1429   -268 B2   1697  
8 B2 646 617   -88 B2   705  
9 B2 633 605   225 B2   380  
The calculated vibrational frequencies were scaled by 0.9546

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.