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Compare vibrational frequencies in CCCBDB for CH2I2 (Diiodomethane)

BLYP/3-21G*

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 3068 3048   62 A1   2986  
2 A1 1422 1413   -9 A1   1422  
3 A1 460 457   -247 A1   704  
4 A1 108 108   -177 A1   285  
5 A2 1045 1039   -116 A2   1155  
6 B1 3157 3136   88 B1   3048  
7 B1 705 700   -196 B1   896  
8 B2 1128 1120   -143 B2   1263  
9 B2 528 524   -214 B2   738  
The calculated vibrational frequencies were scaled by 0.9935

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.