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

PBEPBEultrafine/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' 3180 3127   67 A'   3060  
2 A' 3100 3049   -11 A'   3060  
3 A' 3096 3044   29 A'   3015  
4 A' 3090 3039   41 A'   2998  
5 A' 3079 3028   30 A'   2998  
6 A' 3067 3017   79 A'   2938  
7 A' 2969 2920   1 A'   2919  
8 A' 1678 1650   -6 A'   1656  
9 A' 1630 1603   1 A'   1602  
10 A' 1471 1447   2 A'   1445  
11 A' 1444 1420   -15 A'   1435  
12 A' 1392 1369   -22 A'   1391  
13 A' 1366 1343   -14 A'   1357  
14 A' 1291 1269   -31 A'   1300  
15 A' 1265 1245   -9 A'   1254  
16 A' 1172 1152   -17 A'   1169  
17 A' 1041 1024   -1 A'   1025  
18 A' 954 938   -26 A'   964  
19 A' 884 869   29 A'   840  
20 A' 602 593   -34 A'   627  
21 A' 378 372   -30 A'   402  
22 A' 215 211   67 A'   144  
23 A" 3016 2967   -8 A"   2975  
24 A" 1460 1436   -35 A"   1471  
25 A" 1029 1012   3 A"   1009  
26 A" 1006 990   -7 A"   997  
27 A" 950 934   13 A"   921  
28 A" 873 859   -47 A"   906  
29 A" 781 768   -5 A"   773  
30 A" 624 614   -13 A"   627  
31 A" 345 339   -117 A"   456  
32 A" 153 150   -21 A"   171  
33 A" 125 122           
The calculated vibrational frequencies were scaled by 0.9835

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.