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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/cc-pVDZ

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' 3769 3728   -7 A'   3735  
2 A' 3646 3606   -54 A'   3660  
3 A' 3471 3432   -169 A'   3601  
4 A' 1608 1590   -26 A'   1616  
5 A' 1565 1548   -51 A'   1599  
6 A' 651 644   333 A'   311  
7 A' 355 351   208 A'   143  
8 A' 197 195   92 A'   103  
9 A" 3726 3685   -60 A"   3745  
10 A" 821 812   289 A"   523  
11 A" 231 229   121 A"   108  
12 A" 217i 214i   -302 A"   88  
The calculated vibrational frequencies were scaled by 0.989

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.