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

M06-2X/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 A' 3128 3128   171 A'   2957  
2 A' 2392 2392   131 A'   2261  
3 A' 1450 1450   17 A'   1433  
4 A' 1287 1287   23 A'   1264  
5 A' 1133 1133   35 A'   1098  
6 A' 736 736   27 A'   709  
7 A' 627 627   10 A'   617  
8 A' 407 407   -17 A'   424  
9 A' 272 272   -10 A'   282  
10 A' 67 67   -22 A'   89  
11 A" 3188 3188   194 A"   2994  
12 A" 1188 1188   16 A"   1172  
13 A" 907 907   3 A"   904  
14 A" 328 328   -9 A"   337  
15 A" 174 174   -2 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.