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Compare vibrational frequencies in CCCBDB for H3AlO3 (Aluminum hydroxide)

AM1

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' 3553 3388           
2 A' 1011 964           
3 A' 807 770           
4 A" 401 383           
5 A" 219 209           
6 E' 3550 3385   -368 E'   3752  
7 E' 1136 1083   162 E'   922  
8 E' 1008 961   306 E'   655  
9 E' 154 147           
10 E" 371 354           
The calculated vibrational frequencies were scaled by 0.9535

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.