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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B3LYP/6-31G**

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' 3879 3727   -8 A'   3735  
2 A' 3793 3645   -15 A'   3660  
3 A' 3688 3543   -58 A'   3601  
4 A' 1695 1628   12 A'   1616  
5 A' 1661 1596   -3 A'   1599  
6 A' 443 425   114 A'   311  
7 A' 219 211   68 A'   143  
8 A' 147 141   38 A'   103  
9 A" 3901 3748   3 A"   3745  
10 A" 671 645   122 A"   523  
11 A" 174 167   59 A"   108  
12 A" 36 35   -53 A"   88  
The calculated vibrational frequencies were scaled by 0.9608

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.