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Compare vibrational frequencies in CCCBDB for BrONO2 (Bromine nitrate)

PBEPBEultrafine/TZVP

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' 1749 1729   15 A'   1714  
2 A' 1293 1278   -10 A'   1288  
3 A' 782 773   -33 A'   806  
4 A' 695 687   -63 A'   750  
5 A' 463 458   -106 A'   564  
6 A' 360 356           
7 A' 183 181           
8 A" 673 665   -63 A"   728  
9 A" 125 124           
The calculated vibrational frequencies were scaled by 0.9886

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.