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Compare vibrational frequencies in CCCBDB for HCCBr (bromoacetylene)

M06-2X/6-31G

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 Σ 3538 3538   213 Σ   3325  
2 Σ 2260 2260   175 Σ   2085  
3 Σ 604 604   -14 Σ   618  
4 Π 896 896   278 Π   618  
5 Π 425 425   130 Π   295  
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.