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Compare vibrational frequencies in CCCBDB for ClNO2 (Nitryl chloride)

B1B95/STO-3G

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 1318 1164   -103 A1   1267  
2 A1 712 629   -164 A1   793  
3 A1 408 360   -4 A1   364  
4 B1 525 464   -188 B1   652  
5 B2 1761 1555   -129 B2   1684  
6 B2 354 312   -96 B2   408  
The calculated vibrational frequencies were scaled by 0.883

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.