return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3316 -419 A' 3735  
2 A' 3260 -400 A' 3660  
3 A' 3052 -549 A' 3601  
4 A' 1706 90 A' 1616  
5 A' 1647 48 A' 1599  
6 A' 557 246 A' 311  
7 A' 297 154 A' 143  
8 A' 195 92 A' 103  
9 A" 3388 -357 A" 3745  
10 A" 867 344 A" 523  
11 A" 225 117 A" 108  
12 A" 91i -179 A" 88  
The calculated vibrational frequencies were scaled by 0.9935

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.