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Compare vibrational frequencies in CCCBDB for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

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' 3600 3600   484 A'   3116  
2 A' 3599 3599   497 A'   3102  
3 A' 3488 3488   438 A'   3050  
4 A' 3441 3441   411 A'   3030  
5 A' 3438 3438   421 A'   3017  
6 A' 1821 1821   186 A'   1635  
7 A' 1766 1766   179 A'   1587  
8 A' 1568 1568   158 A'   1410  
9 A' 1519 1519   149 A'   1370  
10 A' 1405 1405   115 A'   1290  
11 A' 1338 1338   118 A'   1220  
12 A' 1103 1103   78 A'   1025  
13 A' 958 958   74 A'   884  
14 A' 683 683   48 A'   635  
15 A' 533 533   18 A'   515  
16 A' 377 377   -11 A'   388  
17 A' 235 235   -25 A'   260  
18 A" 1101 1101   124 A"   977  
19 A" 1001 1001   70 A"   931  
20 A" 953 953   27 A"   926  
21 A" 810 810   74 A"   736  
22 A" 706 706    A"      
23 A" 408 408   1 A"   407  
24 A" 127 127   -17 A"   144  
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.