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

B2PLYP=FULLultrafine/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' 3368 3368   411 A'   2957  
2 A' 2500 2500   239 A'   2261  
3 A' 1622 1622   189 A'   1433  
4 A' 1391 1391   127 A'   1264  
5 A' 1159 1159   61 A'   1098  
6 A' 837 837   128 A'   709  
7 A' 635 635   18 A'   617  
8 A' 452 452   28 A'   424  
9 A' 276 276   -6 A'   282  
10 A' 96 96   7 A'   89  
11 A" 3479 3479   485 A"   2994  
12 A" 1280 1280   108 A"   1172  
13 A" 977 977   73 A"   904  
14 A" 366 366   29 A"   337  
15 A" 183 183   7 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.