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Compare vibrational frequencies in CCCBDB for MgH2 (magnesium dihydride)

HSEh1PBE/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 Σg 2315 2044           
2 Σu 2376 2098   527 Σu   1572  
3 Πu 569 503   63 Πu   440  
The calculated vibrational frequencies were scaled by 0.8831

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.