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Compare vibrational frequencies in CCCBDB for CH2I2 (Diiodomethane)

CISD/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 3183 2996   10 A1   2986  
2 A1 1515 1426   4 A1   1422  
3 A1 478 450   -254 A1   704  
4 A1 121 114   -171 A1   285  
5 A2 1133 1066   -89 A2   1155  
6 B1 3260 3069   21 B1   3048  
7 B1 759 714   -182 B1   896  
8 B2 1227 1155   -108 B2   1263  
9 B2 608 572   -166 B2   738  
The calculated vibrational frequencies were scaled by 0.9413

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.