return to home page

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

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3444 -291 A' 3735  
2 A 3394 -266 A' 3660  
3 A' 3050 -551 A' 3601  
4 A 2883 1267 A' 1616  
5 A' 1589 -10 A' 1599  
6 A 1607 1296 A' 311  
7 A' 498 355 A' 143  
8 A 649 546 A' 103  
9 A" 3361 -384 A" 3745  
10 A 501 -22 A" 523  
11 A" 254 146 A" 108  
12 A 299 211 A" 88  
The calculated vibrational frequencies were scaled by 0.9836

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.