return to home page

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

Compare vibrational frequencies in CCCBDB for C2F4 (Tetrafluoroethylene)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1605 -267 Ag 1872  
2 Ag 713 -65 Ag 778  
3 Ag 319 -75 Ag 394  
4 Au 149 -41 Au 190  
5 B1u 1107 -79 B1u 1186  
6 B1u 453 -105 B1u 558  
7 B2g 344 -164 B2g 508  
8 B2u 1283 -54 B2u 1337  
9 B2u 152 -66 B2u 218  
10 B3g 1322 -18 B3g 1340  
11 B3g 463 -88 B3g 551  
12 B3u 351 -55 B3u 406  
The calculated vibrational frequencies were scaled by 0.8955

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.