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

MP2=FULL/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' 3121 3025   68 A'   2957  
2 A' 2245 2175   -86 A'   2261  
3 A' 1462 1417   -16 A'   1433  
4 A' 1283 1244   -20 A'   1264  
5 A' 1138 1103   5 A'   1098  
6 A' 726 704   -5 A'   709  
7 A' 627 607   -10 A'   617  
8 A' 366 355   -69 A'   424  
9 A' 252 245   -37 A'   282  
10 A' 77 75   -14 A'   89  
11 A" 3189 3091   97 A"   2994  
12 A" 1191 1154   -18 A"   1172  
13 A" 911 883   -21 A"   904  
14 A" 245 238   -99 A"   337  
15 A" 152 147   -29 A"   176  
The calculated vibrational frequencies were scaled by 0.9692

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.