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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3447 -288 A' 3735  
2 A' 3382 -278 A' 3660  
3 A' 3163 -438 A' 3601  
4 A' 1683 67 A' 1616  
5 A' 1618 19 A' 1599  
6 A' 542 231 A' 311  
7 A' 289 146 A' 143  
8 A' 208 105 A' 103  
9 A" 3510 -235 A" 3745  
10 A" 876 353 A" 523  
11 A" 225 117 A" 108  
12 A" 112 24 A" 88  
The calculated vibrational frequencies were scaled by 0.9546

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.