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

MP2=FULL/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' 3624 3221   105 A'   3116  
2 A' 3621 3219   117 A'   3102  
3 A' 3510 3120   70 A'   3050  
4 A' 3464 3079   49 A'   3030  
5 A' 3460 3076   59 A'   3017  
6 A' 1805 1605   -30 A'   1635  
7 A' 1739 1545   -42 A'   1587  
8 A' 1583 1407   -3 A'   1410  
9 A' 1524 1354   -16 A'   1370  
10 A' 1412 1255   -35 A'   1290  
11 A' 1357 1206   -14 A'   1220  
12 A' 1112 988   -37 A'   1025  
13 A' 969 862   -22 A'   884  
14 A' 691 615   -20 A'   635  
15 A' 536 476   -39 A'   515  
16 A' 378 336   -52 A'   388  
17 A' 236 210   -50 A'   260  
18 A" 1117 993   16 A"   977  
19 A" 991 881   -50 A"   931  
20 A" 947 842   -84 A"   926  
21 A" 824 732   -4 A"   736  
22 A" 714 635    A"      
23 A" 405 360   -47 A"   407  
24 A" 119 106   -38 A"   144  
The calculated vibrational frequencies were scaled by 0.8889

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.