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Compare vibrational frequencies in CCCBDB for CH2ClCCCl (1,3-dichloropropyne)

M06-2X/STO-3G

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 A' 3401 3401   444 A'   2957  
2 A' 2622 2622   361 A'   2261  
3 A' 1612 1612   179 A'   1433  
4 A' 1397 1397   133 A'   1264  
5 A' 1176 1176   78 A'   1098  
6 A' 855 855   146 A'   709  
7 A' 653 653   36 A'   617  
8 A' 491 491   67 A'   424  
9 A' 289 289   7 A'   282  
10 A' 80 80   -9 A'   89  
11 A" 3511 3511   517 A"   2994  
12 A" 1281 1281   109 A"   1172  
13 A" 976 976   72 A"   904  
14 A" 422 422   85 A"   337  
15 A" 194 194   18 A"   176  
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.