return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3746 11 A' 3735  
2 A' 3660 -0 A' 3660  
3 A' 3499 -102 A' 3601  
4 A' 1592 -24 A' 1616  
5 A' 1572 -27 A' 1599  
6 A' 381 70 A' 311  
7 A' 194 51 A' 143  
8 A' 164 61 A' 103  
9 A" 3768 23 A" 3745  
10 A" 651 128 A" 523  
11 A" 163 55 A" 108  
12 A" 130 42 A" 88  
The calculated vibrational frequencies were scaled by 0.9939

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.