return to home page

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

Compare vibrational frequencies in CCCBDB for C2Cl4 (Tetrachloroethylene)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1622 51 Ag 1571  
2 Ag 406 -41 Ag 447  
3 Ag 222 -15 Ag 237  
4 Au 91 -19 Au 110  
5 B1u 709 -68 B1u 777  
6 B1u 292 -18 B1u 310  
7 B2g 549 37 B2g 512  
8 B2u 822 -86 B2u 908  
9 B2u 167 -9 B2u 176  
10 B3g 901 -99 B3g 1000  
11 B3g 326 -21 B3g 347  
12 B3u 282 -6 B3u 288  
The calculated vibrational frequencies were scaled by 0.9577

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.