return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

PBEPBE/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3730 -5 A' 3735  
2 A' 3639 -21 A' 3660  
3 A' 3494 -107 A' 3601  
4 A' 1639 23 A' 1616  
5 A' 1610 11 A' 1599  
6 A' 475 164 A' 311  
7 A' 236 93 A' 143  
8 A' 125 22 A' 103  
9 A" 3746 1 A" 3745  
10 A" 683 160 A" 523  
11 A" 186 78 A" 108  
12 A" 116i -204 A" 88  
The calculated vibrational frequencies were scaled by 0.9863

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.