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

CCSD=FULL/TZVP

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' 3297 3124   8 A'   3116  
2 A' 3292 3119   17 A'   3102  
3 A' 3206 3037   -13 A'   3050  
4 A' 3199 3031   1 A'   3030  
5 A' 3191 3024   7 A'   3017  
6 A' 1732 1642   7 A'   1635  
7 A' 1671 1583   -4 A'   1587  
8 A' 1488 1410   -0 A'   1410  
9 A' 1440 1365   -5 A'   1370  
10 A' 1342 1271   -19 A'   1290  
11 A' 1269 1202   -18 A'   1220  
12 A' 1058 1002   -23 A'   1025  
13 A' 919 871   -13 A'   884  
14 A' 649 615   -20 A'   635  
15 A' 532 504   -11 A'   515  
16 A' 395 375   -13 A'   388  
17 A' 250 237   -23 A'   260  
18 A" 976 925   -52 A"   977  
19 A" 831 787   -144 A"   931  
20 A" 805 763   -163 A"   926  
21 A" 694 658   -78 A"   736  
22 A" 598 567    A"      
23 A" 380 360   -47 A"   407  
24 A" 82 78   -66 A"   144  
The calculated vibrational frequencies were scaled by 0.9475

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.