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Compare vibrational frequencies in CCCBDB for H3AlO3 (Aluminum hydroxide)

B3LYP/CEP-31G

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 A' 4017 3890           
2 A' 705 682           
3 A' 388 376           
4 A" 430 417           
5 A" 282 273           
6 E' 4017 3890   138 E'   3752  
7 E' 959 929   7 E'   922  
8 E' 410 397   -258 E'   655  
9 E' 240 232           
10 E" 386 374           
The calculated vibrational frequencies were scaled by 0.9684

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.