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

QCISD/cc-pVDZ

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' 3263 3131   71 A'   3060  
2 A' 3203 3073   13 A'   3060  
3 A' 3186 3057   42 A'   3015  
4 A' 3168 3039   41 A'   2998  
5 A' 3166 3037   39 A'   2998  
6 A' 3157 3028   90 A'   2938  
7 A' 3056 2931   12 A'   2919  
8 A' 1752 1681   25 A'   1656  
9 A' 1676 1608   6 A'   1602  
10 A' 1492 1432   -13 A'   1445  
11 A' 1475 1415   -20 A'   1435  
12 A' 1424 1366   -25 A'   1391  
13 A' 1391 1335   -22 A'   1357  
14 A' 1318 1264   -36 A'   1300  
15 A' 1284 1232   -22 A'   1254  
16 A' 1191 1142   -27 A'   1169  
17 A' 1062 1019   -6 A'   1025  
18 A' 971 932   -32 A'   964  
19 A' 901 864   24 A'   840  
20 A' 611 586   -41 A'   627  
21 A' 384 369   -33 A'   402  
22 A' 220 211   67 A'   144  
23 A" 3118 2992   17 A"   2975  
24 A" 1481 1421   -50 A"   1471  
25 A" 1059 1016   7 A"   1009  
26 A" 1025 983   -14 A"   997  
27 A" 979 939   18 A"   921  
28 A" 921 883   -23 A"   906  
29 A" 794 762   -11 A"   773  
30 A" 633 607   -20 A"   627  
31 A" 351 337   -119 A"   456  
32 A" 123 118   -53 A"   171  
33 A" 109 105           
The calculated vibrational frequencies were scaled by 0.9594

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.