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

B3LYP/CEP-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 A' 3116 3018   61 A'   2957  
2 A' 2324 2251   -10 A'   2261  
3 A' 1477 1431   -2 A'   1433  
4 A' 1279 1238   -26 A'   1264  
5 A' 1099 1065   -33 A'   1098  
6 A' 629 609   -100 A'   709  
7 A' 578 560   -57 A'   617  
8 A' 355 344   -80 A'   424  
9 A' 235 228   -54 A'   282  
10 A' 83 80   -9 A'   89  
11 A" 3195 3094   100 A"   2994  
12 A" 1166 1129   -43 A"   1172  
13 A" 908 879   -25 A"   904  
14 A" 207 201   -136 A"   337  
15 A" 166 161   -15 A"   176  
The calculated vibrational frequencies were scaled by 0.9684

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.