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

BLYP/cc-pVTZ

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' 3142 3132   72 A'   3060  
2 A' 3072 3062   2 A'   3060  
3 A' 3064 3055   40 A'   3015  
4 A' 3058 3049   51 A'   2998  
5 A' 3045 3036   38 A'   2998  
6 A' 3030 3020   82 A'   2938  
7 A' 2941 2933   14 A'   2919  
8 A' 1638 1633   -23 A'   1656  
9 A' 1598 1593   -9 A'   1602  
10 A' 1456 1452   7 A'   1445  
11 A' 1438 1434   -1 A'   1435  
12 A' 1382 1378   -13 A'   1391  
13 A' 1366 1362   5 A'   1357  
14 A' 1294 1290   -10 A'   1300  
15 A' 1262 1258   4 A'   1254  
16 A' 1161 1157   -12 A'   1169  
17 A' 1038 1034   9 A'   1025  
18 A' 941 938   -26 A'   964  
19 A' 866 863   23 A'   840  
20 A' 606 604   -23 A'   627  
21 A' 382 381   -21 A'   402  
22 A' 209 209   65 A'   144  
23 A" 2970 2961   -14 A"   2975  
24 A" 1447 1443   -28 A"   1471  
25 A" 1030 1027   18 A"   1009  
26 A" 1011 1008   11 A"   997  
27 A" 961 958   37 A"   921  
28 A" 895 892   -14 A"   906  
29 A" 782 780   7 A"   773  
30 A" 628 626   -1 A"   627  
31 A" 352 351   -105 A"   456  
32 A" 146 146   -25 A"   171  
33 A" 120 120           
The calculated vibrational frequencies were scaled by 0.997

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.