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

M06-2X/TZVP

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 3067   7 A'   3060  
2 A' 3196 3024   -36 A'   3060  
3 A' 3178 3007   -8 A'   3015  
4 A' 3156 2987   -11 A'   2998  
5 A' 3153 2984   -14 A'   2998  
6 A' 3140 2971   33 A'   2938  
7 A' 3044 2881   -38 A'   2919  
8 A' 1756 1661   5 A'   1656  
9 A' 1697 1606   4 A'   1602  
10 A' 1496 1415   -30 A'   1445  
11 A' 1477 1397   -38 A'   1435  
12 A' 1422 1345   -46 A'   1391  
13 A' 1397 1322   -35 A'   1357  
14 A' 1328 1257   -43 A'   1300  
15 A' 1294 1224   -30 A'   1254  
16 A' 1191 1127   -42 A'   1169  
17 A' 1066 1008   -17 A'   1025  
18 A' 969 917   -47 A'   964  
19 A' 903 854   14 A'   840  
20 A' 612 580   -47 A'   627  
21 A' 391 370   -32 A'   402  
22 A' 220 208   64 A'   144  
23 A" 3098 2932   -43 A"   2975  
24 A" 1485 1405   -66 A"   1471  
25 A" 1066 1008   -1 A"   1009  
26 A" 1049 992   -5 A"   997  
27 A" 1009 955   34 A"   921  
28 A" 964 912   6 A"   906  
29 A" 807 764   -9 A"   773  
30 A" 644 609   -18 A"   627  
31 A" 357 338   -118 A"   456  
32 A" 134 127   -44 A"   171  
33 A" 45i 42i           
The calculated vibrational frequencies were scaled by 0.9462

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.