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

BLYP/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' 3161 3137   77 A'   3060  
2 A' 3084 3060   0 A'   3060  
3 A' 3078 3054   39 A'   3015  
4 A' 3073 3049   51 A'   2998  
5 A' 3059 3035   37 A'   2998  
6 A' 3047 3023   85 A'   2938  
7 A' 2951 2928   9 A'   2919  
8 A' 1657 1644   -12 A'   1656  
9 A' 1615 1602   0 A'   1602  
10 A' 1467 1455   10 A'   1445  
11 A' 1443 1432   -3 A'   1435  
12 A' 1390 1379   -12 A'   1391  
13 A' 1367 1357   -0 A'   1357  
14 A' 1291 1281   -19 A'   1300  
15 A' 1264 1254   0 A'   1254  
16 A' 1162 1153   -16 A'   1169  
17 A' 1038 1030   5 A'   1025  
18 A' 944 937   -27 A'   964  
19 A' 870 864   24 A'   840  
20 A' 603 598   -29 A'   627  
21 A' 380 377   -25 A'   402  
22 A' 211 209   65 A'   144  
23 A" 2989 2966   -9 A"   2975  
24 A" 1457 1446   -25 A"   1471  
25 A" 1030 1022   13 A"   1009  
26 A" 1011 1003   6 A"   997  
27 A" 956 949   28 A"   921  
28 A" 880 874   -32 A"   906  
29 A" 783 777   4 A"   773  
30 A" 628 623   -4 A"   627  
31 A" 348 345   -111 A"   456  
32 A" 151 150   -21 A"   171  
33 A" 125 124           
The calculated vibrational frequencies were scaled by 0.9923

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.