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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/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' 3762 3692   -43 A'   3735  
2 A' 3641 3572   -88 A'   3660  
3 A' 3450 3385   -216 A'   3601  
4 A' 1680 1649   33 A'   1616  
5 A' 1648 1617   18 A'   1599  
6 A' 623 612   301 A'   311  
7 A' 348 341   198 A'   143  
8 A' 130 128   25 A'   103  
9 A" 3752 3682   -63 A"   3745  
10 A" 821 806   283 A"   523  
11 A" 211 207   99 A"   108  
12 A" 200i 196i   -284 A"   88  
The calculated vibrational frequencies were scaled by 0.9813

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.