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Compare vibrational frequencies in CCCBDB for H3AlO3 (Aluminum hydroxide)

CCD/6-31G

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' 3998 3836           
2 A' 740 710           
3 A' 407 391           
4 A" 410 393           
5 A" 295 283           
6 E' 3998 3836   83 E'   3752  
7 E' 984 944   22 E'   922  
8 E' 414 397   -258 E'   655  
9 E' 252 242           
10 E" 356 341           
The calculated vibrational frequencies were scaled by 0.9595

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.