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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3760 25 A' 3735  
2 A 3760 100 A' 3660  
3 A' 3418 -183 A' 3601  
4 A 3419 1803 A' 1616  
5 A' 1542 -57 A' 1599  
6 A 1541 1230 A' 311  
7 A' 268 125 A' 143  
8 A 468 365 A' 103  
9 A" 3773 28 A" 3745  
10 A 171 -352 A" 523  
11 A" 180 72 A" 108  
12 A 13 -75 A" 88  
The calculated vibrational frequencies were scaled by 0.9885

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.