return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3766 31 A' 3735  
2 A 3750 90 A' 3660  
3 A' 3442 -159 A' 3601  
4 A 3502 1886 A' 1616  
5 A' 1532 -67 A' 1599  
6 A 1534 1223 A' 311  
7 A' 270 127 A' 143  
8 A 470 367 A' 103  
9 A" 3781 36 A" 3745  
10 A 262 -261 A" 523  
11 A" 181 73 A" 108  
12 A 171 83 A" 88  
The calculated vibrational frequencies were scaled by 0.9877

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.