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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B2PLYP=FULLultrafine/STO-3G

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' 3904 3904   169 A'   3735  
2 A' 3748 3748   88 A'   3660  
3 A' 3648 3648   47 A'   3601  
4 A' 2090 2090   474 A'   1616  
5 A' 2014 2014   415 A'   1599  
6 A' 597 597   286 A'   311  
7 A' 371 371   228 A'   143  
8 A' 316 316   213 A'   103  
9 A" 3986 3986   241 A"   3745  
10 A" 892 892   369 A"   523  
11 A" 367 367   259 A"   108  
12 A" 112 112   24 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.