return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

MP2=FULL/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3803 68 A' 3735  
2 A' 3709 49 A' 3660  
3 A' 3615 14 A' 3601  
4 A' 1596 -20 A' 1616  
5 A' 1572 -27 A' 1599  
6 A' 363 52 A' 311  
7 A' 184 41 A' 143  
8 A' 148 45 A' 103  
9 A" 3822 77 A" 3745  
10 A" 636 113 A" 523  
11 A" 145 37 A" 108  
12 A" 126 38 A" 88  
The calculated vibrational frequencies were scaled by 0.9668

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.