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

MP2/CEP-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' 3242 3133   73 A'   3060  
2 A' 3173 3066   6 A'   3060  
3 A' 3157 3050   35 A'   3015  
4 A' 3142 3036   38 A'   2998  
5 A' 3134 3029   31 A'   2998  
6 A' 3114 3009   71 A'   2938  
7 A' 3028 2925   6 A'   2919  
8 A' 1681 1625   -31 A'   1656  
9 A' 1613 1558   -44 A'   1602  
10 A' 1524 1473   28 A'   1445  
11 A' 1482 1432   -3 A'   1435  
12 A' 1460 1411   20 A'   1391  
13 A' 1397 1350   -7 A'   1357  
14 A' 1336 1291   -9 A'   1300  
15 A' 1299 1255   1 A'   1254  
16 A' 1198 1158   -11 A'   1169  
17 A' 1069 1033   8 A'   1025  
18 A' 967 934   -30 A'   964  
19 A' 881 851   11 A'   840  
20 A' 605 584   -43 A'   627  
21 A' 377 365   -37 A'   402  
22 A' 219 212   68 A'   144  
23 A" 3108 3003   28 A"   2975  
24 A" 1505 1454   -17 A"   1471  
25 A" 1078 1042   33 A"   1009  
26 A" 1013 979   -18 A"   997  
27 A" 922 891   -30 A"   921  
28 A" 827 799   -107 A"   906  
29 A" 777 751   -22 A"   773  
30 A" 621 600   -27 A"   627  
31 A" 335 324   -132 A"   456  
32 A" 121 117   -54 A"   171  
33 A" 90 87           
The calculated vibrational frequencies were scaled by 0.9663

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.