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Compare vibrational frequencies in CCCBDB for NNS (Nitrogen sulfide)

CISD/6-31G

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 Σ 2225 2087   39 Σ   2048  
2 Σ 505 473   -279 Σ   752 mode renumbered from 3
3 Π 363 340           
The calculated vibrational frequencies were scaled by 0.9378

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.