return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

QCISD(T)/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3716 -19 A' 3735  
2 A' 3633 -27 A' 3660  
3 A' 3580 -21 A' 3601  
4 A' 1607 -9 A' 1616  
5 A' 1579 -20 A' 1599  
6 A' 351 40 A' 311  
7 A' 177 34 A' 143  
8 A' 147 44 A' 103  
9 A" 3729 -16 A" 3745  
10 A" 596 73 A" 523  
11 A" 136 28 A" 108  
12 A" 98 10 A" 88  
The calculated vibrational frequencies were scaled by 0.9486

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.