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Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

CCSD/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' 3261 3079   19 A'   3060  
2 A' 3201 3023   -37 A'   3060  
3 A' 3183 3006   -9 A'   3015  
4 A' 3175 2999   1 A'   2998  
5 A' 3167 2990   -8 A'   2998  
6 A' 3156 2980   42 A'   2938  
7 A' 3065 2894   -25 A'   2919  
8 A' 1773 1674   18 A'   1656  
9 A' 1698 1604   2 A'   1602  
10 A' 1545 1459   14 A'   1445  
11 A' 1510 1426   -9 A'   1435  
12 A' 1471 1389   -2 A'   1391  
13 A' 1428 1349   -8 A'   1357  
14 A' 1355 1279   -21 A'   1300  
15 A' 1322 1249   -5 A'   1254  
16 A' 1218 1150   -19 A'   1169  
17 A' 1091 1030   5 A'   1025  
18 A' 988 933   -31 A'   964  
19 A' 912 861   21 A'   840  
20 A' 622 587   -40 A'   627  
21 A' 393 371   -31 A'   402  
22 A' 229 216   72 A'   144  
23 A" 3120 2946   -29 A"   2975  
24 A" 1534 1448   -23 A"   1471  
25 A" 1092 1031   22 A"   1009  
26 A" 1023 966   -31 A"   997  
27 A" 977 923   2 A"   921  
28 A" 921 870   -36 A"   906  
29 A" 799 754   -19 A"   773  
30 A" 635 600   -27 A"   627  
31 A" 353 333   -123 A"   456  
32 A" 116 109   -62 A"   171  
33 A" 102 97           
The calculated vibrational frequencies were scaled by 0.9443

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.