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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for Al2H6 (dialane)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
8   -1259 B1u 1259 B1u switched with B2u. Renumbered
9   -630 B1u 630 B1u switched with B2u. Renumbered
         
12   -1935 B2u 1935 B1u switched with B2u. Renumbered
13   -835 B2u 835 B1u switched with B2u. Renumbered
         
16   -1917 B3u 1917  
17   -1405 B3u 1405  
18   -705 B3u 705  
The calculated vibrational frequencies were scaled by 0.974

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.