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

MP2=FULL/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' 3285 3118   58 A'   3060  
2 A' 3231 3067   7 A'   3060  
3 A' 3215 3052   37 A'   3015  
4 A' 3198 3036   38 A'   2998  
5 A' 3189 3028   30 A'   2998  
6 A' 3177 3017   79 A'   2938  
7 A' 3086 2930   11 A'   2919  
8 A' 1731 1643   -13 A'   1656  
9 A' 1663 1579   -23 A'   1602  
10 A' 1515 1439   -6 A'   1445  
11 A' 1489 1413   -22 A'   1435  
12 A' 1429 1357   -34 A'   1391  
13 A' 1403 1332   -25 A'   1357  
14 A' 1327 1260   -40 A'   1300  
15 A' 1298 1233   -21 A'   1254  
16 A' 1199 1138   -31 A'   1169  
17 A' 1073 1019   -6 A'   1025  
18 A' 982 932   -32 A'   964  
19 A' 912 866   26 A'   840  
20 A' 616 584   -43 A'   627  
21 A' 388 368   -34 A'   402  
22 A' 224 213   69 A'   144  
23 A" 3140 2981   6 A"   2975  
24 A" 1509 1432   -39 A"   1471  
25 A" 1074 1019   10 A"   1009  
26 A" 1054 1001   4 A"   997  
27 A" 1007 956   35 A"   921  
28 A" 950 902   -4 A"   906  
29 A" 828 786   13 A"   773  
30 A" 659 625   -2 A"   627  
31 A" 366 347   -109 A"   456  
32 A" 148 141   -30 A"   171  
33 A" 124 118           
The calculated vibrational frequencies were scaled by 0.9494

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.