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Compare vibrational frequencies in CCCBDB for C4O4-- (squarate dianion)

B2PLYP=FULLultrafine/cc-pVDZ

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 A1g 1782 1708   -86 A1g   1794  
2 A1g 689 660   -63 A1g   723  
3 A2g 833 798           
4 A2u 265 254   -5 A2u   259  
5 B1g 1642 1573   450 B1g   1123  
6 B1g 618 592   298 B1g   294  
7 B2g 1049 1006           
8 B2g 249 238           
9 B2u 764 732   -861 B2g   1593  
10 B2u 103 99   -548 B2g   647  
11 Eg 672 644   -18 Eg   662  
12 Eu 1577 1511   -19 Eu   1530  
13 Eu 1069 1025   -65 Eu   1090  
14 Eu 306 293   -57 Eu   350  
The calculated vibrational frequencies were scaled by 0.9582

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.