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

M06-2X/STO-3G

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' 3615 3615   555 A'   3060  
2 A' 3563 3563   503 A'   3060  
3 A' 3525 3525   510 A'   3015  
4 A' 3519 3519   521 A'   2998  
5 A' 3497 3497   499 A'   2998  
6 A' 3461 3461   523 A'   2938  
7 A' 3372 3372   453 A'   2919  
8 A' 1918 1918   262 A'   1656  
9 A' 1860 1860   258 A'   1602  
10 A' 1689 1689   244 A'   1445  
11 A' 1601 1601   166 A'   1435  
12 A' 1580 1580   189 A'   1391  
13 A' 1515 1515   158 A'   1357  
14 A' 1409 1409   109 A'   1300  
15 A' 1368 1368   114 A'   1254  
16 A' 1267 1267   98 A'   1169  
17 A' 1137 1137   112 A'   1025  
18 A' 1043 1043   79 A'   964  
19 A' 960 960   120 A'   840  
20 A' 642 642   15 A'   627  
21 A' 399 399   -3 A'   402  
22 A' 220 220   76 A'   144  
23 A" 3516 3516   541 A"   2975  
24 A" 1681 1681   210 A"   1471  
25 A" 1164 1164   155 A"   1009  
26 A" 1147 1147   150 A"   997  
27 A" 1101 1101   180 A"   921  
28 A" 1029 1029   123 A"   906  
29 A" 858 858   85 A"   773  
30 A" 682 682   55 A"   627  
31 A" 373 373   -83 A"   456  
32 A" 127 127   -44 A"   171  
33 A" 67 67           
The calculated vibrational frequencies were scaled by 1

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.