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

MP2=FULL/6-31G*

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' 3148 2966   9 A'   2957  
2 A' 2296 2164   -97 A'   2261  
3 A' 1532 1444   11 A'   1433  
4 A' 1362 1284   20 A'   1264  
5 A' 1152 1085   -13 A'   1098  
6 A' 764 720   11 A'   709  
7 A' 640 603   -14 A'   617  
8 A' 375 353   -71 A'   424  
9 A' 240 226   -56 A'   282  
10 A' 93 88   -1 A'   89  
11 A" 3210 3024   30 A"   2994  
12 A" 1246 1174   2 A"   1172  
13 A" 953 898   -6 A"   904  
14 A" 204 192   -145 A"   337  
15 A" 178 168   -8 A"   176  
The calculated vibrational frequencies were scaled by 0.9422

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.