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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

MP2=FULL/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' 3633 3444   -291 A'   3735  
2 A' 3521 3338   -322 A'   3660  
3 A' 3442 3263   -338 A'   3601  
4 A' 1788 1695   79 A'   1616  
5 A' 1720 1630   31 A'   1599  
6 A' 531 503   192 A'   311  
7 A' 280 266   123 A'   143  
8 A' 217 206   103 A'   103  
9 A" 3668 3478   -267 A"   3745  
10 A" 850 806   283 A"   523  
11 A" 225 213   105 A"   108  
12 A" 138 131   43 A"   88  
The calculated vibrational frequencies were scaled by 0.948

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.