return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3713 -22 A' 3735  
2 A' 3640 -20 A' 3660  
3 A' 3523 -78 A' 3601  
4 A' 1626 10 A' 1616  
5 A' 1602 3 A' 1599  
6 A' 394 83 A' 311  
7 A' 187 44 A' 143  
8 A' 155 52 A' 103  
9 A" 3738 -7 A" 3745  
10 A" 635 112 A" 523  
11 A" 169 61 A" 108  
12 A" 61 -27 A" 88  
The calculated vibrational frequencies were scaled by 0.997

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.