return to home page

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

Compare vibrational frequencies in CCCBDB for B2Cl4 (Diboron tetrachloride)

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1792 670 A1 1122  
2 A1 471 70 A1 401  
3 A1 174 -2 A1 176  
4 B1 72i        
5 B2 792 64 B2 728  
6 B2 284 -5 B2 289  
7 E 945 28 E 917  
8 E 249 -263 E 512  
9 E 101i -205 E 104  
The calculated vibrational frequencies were scaled by 0.9492

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.