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Compare vibrational frequencies in CCCBDB for C2Cl4 (Tetrachloroethylene)

MP2/SDD

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 1577 1522   -49 Ag   1571  
2 Ag 390 377   -70 Ag   447  
3 Ag 221 214   -23 Ag   237  
4 Au 88 85   -25 Au   110  
5 B1u 690 666   -111 B1u   777  
6 B1u 293 283   -27 B1u   310  
7 B2g 408 394   -118 B2g   512  
8 B2u 816 788   -120 B2u   908  
9 B2u 164 158   -18 B2u   176  
10 B3g 907 876   -124 B3g   1000  
11 B3g 322 311   -36 B3g   347  
12 B3u 260 251   -37 B3u   288  
The calculated vibrational frequencies were scaled by 0.9653

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.