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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B1B95/6-31G

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' 3819 3642   -93 A'   3735  
2 A' 3716 3544   -116 A'   3660  
3 A' 3544 3380   -221 A'   3601  
4 A' 1665 1588   -28 A'   1616  
5 A' 1628 1553   -46 A'   1599  
6 A' 437 417   106 A'   311  
7 A' 227 216   73 A'   143  
8 A' 171 163   60 A'   103  
9 A" 3878 3699   -46 A"   3745  
10 A" 780 744   221 A"   523  
11 A" 168 160   52 A"   108  
12 A" 139 132   44 A"   88  
The calculated vibrational frequencies were scaled by 0.9537

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.