return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3758 23 A' 3735  
2 A 3676 16 A' 3660  
3 A' 3561 -40 A' 3601  
4 A 1575 -41 A' 1616  
5 A' 1558 -41 A' 1599  
6 A 373 62 A' 311  
7 A' 197 54 A' 143  
8 A 160 57 A' 103  
9 A" 3785 40 A" 3745  
10 A 660 137 A" 523  
11 A" 174 66 A" 108  
12 A 133 45 A" 88  
The calculated vibrational frequencies were scaled by 0.9642

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.