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Compare vibrational frequencies in CCCBDB for CH2I2 (Diiodomethane)

PBE1PBE/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 3404 3003   17 A1   2986  
2 A1 1633 1441   19 A1   1422  
3 A1 556 491   -213 A1   704  
4 A1 136 120   -165 A1   285  
5 A2 1242 1096   -59 A2   1155  
6 B1 3529 3113   65 B1   3048  
7 B1 809 714   -182 B1   896  
8 B2 1316 1160   -103 B2   1263  
9 B2 722 637   -101 B2   738  
The calculated vibrational frequencies were scaled by 0.8821

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.