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Compare vibrational frequencies in CCCBDB for C4H2 (Diacetylene)

B2PLYP/aug-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 Σg 3486 3486   193 Σg+   3293  
2 Σg 2235 2235   51 Σg+   2184  
3 Σg 910 910   36 Σg+   874  
4 Σu 3487 3487   158 Σu+   3329  
5 Σu 2055 2055   35 Σu+   2020  
6 Πg 588 588   -39 Πg   627  
7 Πg 340i 340i   -822 Πg   482  
8 Πu 573 573   -57 Πu   630  
9 Πu 195 195   -36 Πu   231  
The calculated vibrational frequencies were scaled by 1

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.