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Compare vibrational frequencies in CCCBDB for CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene)

PBEPBE/STO-3G

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 1766 1614   -93 Ag   1707  
2 Ag 1240 1133   -53 Ag   1186  
3 Ag 626 572   -60 Ag   632  
4 Ag 390 356   -69 Ag   425  
5 Ag 253 231   -57 Ag   288  
6 Au 331 302   -31 Au   333  
7 Au 120 110   -30 Au   140  
8 Bg 383 350   -179 Bg   529  
9 Bu 1366 1248   58 Bu   1190  
10 Bu 827 756   -136 Bu   892  
11 Bu 387 354   -72 Bu   426  
12 Bu 144 132   -43 Bu   175  
The calculated vibrational frequencies were scaled by 0.9136

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.