return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3756 21 A' 3735  
2 A 3672 12 A' 3660  
3 A' 3510 -91 A' 3601  
4 A 1581 -35 A' 1616  
5 A' 1564 -35 A' 1599  
6 A 403 92 A' 311  
7 A' 211 68 A' 143  
8 A 170 67 A' 103  
9 A" 3786 41 A" 3745  
10 A 698 175 A" 523  
11 A" 182 74 A" 108  
12 A 141 53 A" 88  
The calculated vibrational frequencies were scaled by 0.9886

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.