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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3615 -120 A' 3735  
2 A' 3522 -138 A' 3660  
3 A' 3333 -268 A' 3601  
4 A' 1583 -33 A' 1616  
5 A' 1548 -51 A' 1599  
6 A' 430 119 A' 311  
7 A' 229 86 A' 143  
8 A' 165 62 A' 103  
9 A" 3674 -71 A" 3745  
10 A" 763 240 A" 523  
11 A" 164 56 A" 108  
12 A" 133 45 A" 88  
The calculated vibrational frequencies were scaled by 0.9466

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.