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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

PBEPBE/Def2TZVPP

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' 3783 3738   3 A'   3735  
2 A' 3702 3657   -3 A'   3660  
3 A' 3553 3510   -91 A'   3601  
4 A' 1617 1598   -18 A'   1616  
5 A' 1596 1577   -22 A'   1599  
6 A' 390 385   74 A'   311  
7 A' 193 191   48 A'   143  
8 A' 158 156   53 A'   103  
9 A" 3805 3759   14 A"   3745  
10 A" 643 636   113 A"   523  
11 A" 147 145   37 A"   108  
12 A" 117 116   28 A"   88  
The calculated vibrational frequencies were scaled by 0.9879

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.