return to home page

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

Compare vibrational frequencies in CCCBDB for C3H3 (Propargyl radical)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3356 34 A1 3322  
2 A1 3045        
3 A1 1941        
4 A1 1384        
5 A1 1059        
6 B1 674 -13 B1 687  
7 B1 395 -95 B1 490  
8 B1 343        
9 B2 3145        
10 B2 970        
11 B2 560        
12 B2 310        
The calculated vibrational frequencies were scaled by 0.9646

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.