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

CISD/3-21G

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' 3194 3007   50 A'   2957  
2 A' 2446 2302   41 A'   2261  
3 A' 1570 1478   45 A'   1433  
4 A' 1344 1265   1 A'   1264  
5 A' 1095 1031   -67 A'   1098  
6 A' 748 705   -4 A'   709  
7 A' 624 587   -30 A'   617  
8 A' 538 506   82 A'   424  
9 A' 322 304   22 A'   282  
10 A' 102 96   7 A'   89  
11 A" 3258 3067   73 A"   2994  
12 A" 1278 1203   31 A"   1172  
13 A" 929 875   -29 A"   904  
14 A" 595 560   223 A"   337  
15 A" 206 194   18 A"   176  
The calculated vibrational frequencies were scaled by 0.9413

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.