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Compare vibrational frequencies in CCCBDB for CH2I2 (Diiodomethane)

B1B95/6-311G*

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 3168 3037   51 A1   2986  
2 A1 1434 1375   -47 A1   1422  
3 A1 497 476   -228 A1   704  
4 A1 117 113   -172 A1   285  
5 A2 1095 1050   -105 A2   1155  
6 B1 3256 3121   73 B1   3048  
7 B1 732 702   -194 B1   896  
8 B2 1175 1126   -137 B2   1263  
9 B2 594 569   -169 B2   738  
The calculated vibrational frequencies were scaled by 0.9586

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.