return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3714 -21 A' 3735  
2 A 3704 44 A' 3660  
3 A' 3363 -238 A' 3601  
4 A 3441 1825 A' 1616  
5 A' 1613 14 A' 1599  
6 A 1607 1296 A' 311  
7 A' 300 157 A' 143  
8 A 527 424 A' 103  
9 A" 3744 -1 A" 3745  
10 A 267 -256 A" 523  
11 A" 197 89 A" 108  
12 A 156 68 A" 88  
The calculated vibrational frequencies were scaled by 0.9837

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.