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

B2PLYP=FULLultrafine/TZVP

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' 3117 3117   160 A'   2957  
2 A' 2315 2315   54 A'   2261  
3 A' 1490 1490   57 A'   1433  
4 A' 1319 1319   55 A'   1264  
5 A' 1121 1121   23 A'   1098  
6 A' 708 708   -1 A'   709  
7 A' 619 619   2 A'   617  
8 A' 391 391   -33 A'   424  
9 A' 263 263   -19 A'   282  
10 A' 85 85   -4 A'   89  
11 A" 3172 3172   178 A"   2994  
12 A" 1205 1205   33 A"   1172  
13 A" 926 926   22 A"   904  
14 A" 260 260   -77 A"   337  
15 A" 164 164   -12 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.