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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3842 107 A' 3735  
2 A' 3751 91 A' 3660  
3 A' 3459 -142 A' 3601  
4 A' 1592 -24 A' 1616  
5 A' 1566 -33 A' 1599  
6 A' 466 155 A' 311  
7 A' 270 127 A' 143  
8 A' 195 92 A' 103  
9 A" 3856 111 A" 3745  
10 A" 794 271 A" 523  
11 A" 162 54 A" 108  
12 A" 158 70 A" 88  
The calculated vibrational frequencies were scaled by 1.0111

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.