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Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

PBEPBE/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 3334 3046   -27 A1   3073  
2 A1 2134 1949   -152 A1   2101  
3 A1 1477 1349   -66 A1   1415  
4 A1 1170 1069   -106 A1   1175  
5 B1 507 463   -102 B1   565 B1 and B2 switched
6 B1 343 314   -92 B1   406 B1 and B2 switched
7 B2 3512 3209   59 B2   3150 B1 and B2 switched
8 B2 1105 1010   -100 B2   1110 B1 and B2 switched
9 B2 347 317   -103 B2   420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9136

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.