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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3692 -43 A' 3735  
2 A' 3618 -42 A' 3660  
3 A' 3474 -127 A' 3601  
4 A' 1643 27 A' 1616  
5 A' 1610 11 A' 1599  
6 A' 429 118 A' 311  
7 A' 223 80 A' 143  
8 A' 132 29 A' 103  
9 A" 3721 -24 A" 3745  
10 A" 693 170 A" 523  
11 A" 197 89 A" 108  
12 A" 130i -218 A" 88  
The calculated vibrational frequencies were scaled by 0.9942

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.