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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3652 -83 A' 3735  
2 A 3523 -137 A' 3660  
3 A' 3470 -131 A' 3601  
4 A 753 -863 A' 1616  
5 A' 1638 39 A' 1599  
6 A 198 -113 A' 311  
7 A' 224 81 A' 143  
8 A 3543 3440 A' 103  
9 A" 3673 -72 A" 3745  
10 A 387 -136 A" 523  
11 A" 166 58 A" 108  
12 A 34 -54 A" 88  
The calculated vibrational frequencies were scaled by 0.958

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.