return to home page

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

Compare vibrational frequencies in CCCBDB for CHClCCl2 (Trichloroethylene)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3079 -3 A' 3082  
2 A' 1581 -5 A' 1586  
3 A' 1163 -84 A' 1247  
4 A' 918 -13 A' 931  
5 A' 814 -26 A' 840 reassigned (switch with 10)
6 A' 577 -53 A' 630  
7 A' 345 -39 A' 384  
8 A' 231 -46 A' 277  
9 A' 138 -40 A' 178  
10 A" 742 -38 A" 780 reassigned (switch with 5)
11 A" 399 -52 A" 451  
12 A" 182 -33 A" 215  
The calculated vibrational frequencies were scaled by 0.8789

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.