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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B2PLYP/3-21G*

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' 3573 3573   -162 A'   3735  
2 A' 3491 3491   -169 A'   3660  
3 A' 3350 3350   -251 A'   3601  
4 A' 1770 1770   154 A'   1616  
5 A' 1702 1702   103 A'   1599  
6 A' 548 548   237 A'   311  
7 A' 293 293   150 A'   143  
8 A' 215 215   112 A'   103  
9 A" 3629 3629   -116 A"   3745  
10 A" 879 879   356 A"   523  
11 A" 229 229   121 A"   108  
12 A" 117 117   29 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.