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Compare vibrational frequencies in CCCBDB for C2Cl4 (Tetrachloroethylene)

PBEPBE/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 1627 1605   34 Ag   1571  
2 Ag 410 404   -43 Ag   447  
3 Ag 225 222   -15 Ag   237  
4 Au 91 90   -20 Au   110  
5 B1u 713 704   -73 B1u   777  
6 B1u 295 291   -19 B1u   310  
7 B2g 526 519   7 B2g   512  
8 B2u 823 811   -97 B2u   908  
9 B2u 169 167   -9 B2u   176  
10 B3g 895 883   -117 B3g   1000  
11 B3g 327 323   -24 B3g   347  
12 B3u 280 276   -12 B3u   288  
The calculated vibrational frequencies were scaled by 0.9862

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.