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

B3LYP/3-21G

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' 3239 3126   66 A'   3060  
2 A' 3177 3066   6 A'   3060  
3 A' 3165 3054   39 A'   3015  
4 A' 3155 3044   46 A'   2998  
5 A' 3144 3034   36 A'   2998  
6 A' 3130 3020   82 A'   2938  
7 A' 3037 2930   11 A'   2919  
8 A' 1714 1654   -2 A'   1656  
9 A' 1672 1614   12 A'   1602  
10 A' 1555 1500   55 A'   1445  
11 A' 1517 1463   28 A'   1435  
12 A' 1466 1414   23 A'   1391  
13 A' 1449 1398   41 A'   1357  
14 A' 1371 1323   23 A'   1300  
15 A' 1332 1285   31 A'   1254  
16 A' 1211 1168   -1 A'   1169  
17 A' 1097 1058   33 A'   1025  
18 A' 975 940   -24 A'   964  
19 A' 889 858   18 A'   840  
20 A' 636 613   -14 A'   627  
21 A' 404 390   -12 A'   402  
22 A' 229 221   77 A'   144  
23 A" 3074 2966   -9 A"   2975  
24 A" 1553 1498   27 A"   1471  
25 A" 1099 1060   51 A"   1009  
26 A" 1056 1019   22 A"   997  
27 A" 1013 978   57 A"   921  
28 A" 955 921   15 A"   906  
29 A" 813 785   12 A"   773  
30 A" 650 627   0 A"   627  
31 A" 359 347   -109 A"   456  
32 A" 149 144   -27 A"   171  
33 A" 118 114           
The calculated vibrational frequencies were scaled by 0.9649

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.