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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

M06-2X/aug-cc-pVDZ

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' 3956 3956   221 A'   3735  
2 A' 3855 3855   195 A'   3660  
3 A' 3771 3771   170 A'   3601  
4 A' 1634 1634   18 A'   1616  
5 A' 1613 1613   14 A'   1599  
6 A' 371 371   60 A'   311  
7 A' 213 213   70 A'   143  
8 A' 168 168   65 A'   103  
9 A" 3964 3964   219 A"   3745  
10 A" 638 638   115 A"   523  
11 A" 214 214   106 A"   108  
12 A" 183 183   95 A"   88  
The calculated vibrational frequencies were scaled by 1

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.