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Compare vibrational frequencies in CCCBDB for C4H2 (Diacetylene)

CISD/3-21G

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 Σg 3516 3309   16 Σg+   3293  
2 Σg 2366 2227   43 Σg+   2184  
3 Σg 893 841   -33 Σg+   874  
4 Σu 3515 3308   -21 Σu+   3329  
5 Σu 2158 2031   11 Σu+   2020  
6 Πg 655 616   -11 Πg   627  
7 Πg 570i 536i   -1018 Πg   482  
8 Πu 656 618   -12 Πu   630  
9 Πu 170 160   -71 Πu   231  
The calculated vibrational frequencies were scaled by 0.9413

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.