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

LSDA/3-21G

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' 3178 3126   66 A'   3060  
2 A' 3101 3050   -10 A'   3060  
3 A' 3086 3036   21 A'   3015  
4 A' 3082 3031   33 A'   2998  
5 A' 3076 3026   28 A'   2998  
6 A' 3065 3015   77 A'   2938  
7 A' 2971 2923   4 A'   2919  
8 A' 1692 1664   8 A'   1656  
9 A' 1647 1620   18 A'   1602  
10 A' 1486 1462   17 A'   1445  
11 A' 1458 1434   -1 A'   1435  
12 A' 1401 1378   -13 A'   1391  
13 A' 1391 1368   11 A'   1357  
14 A' 1315 1293   -7 A'   1300  
15 A' 1283 1262   8 A'   1254  
16 A' 1190 1171   2 A'   1169  
17 A' 1063 1046   21 A'   1025  
18 A' 973 957   -7 A'   964  
19 A' 904 889   49 A'   840  
20 A' 627 616   -11 A'   627  
21 A' 398 392   -10 A'   402  
22 A' 235 231   87 A'   144  
23 A" 3025 2975   0 A"   2975  
24 A" 1480 1456   -15 A"   1471  
25 A" 1050 1033   24 A"   1009  
26 A" 1014 997   0 A"   997  
27 A" 969 953   32 A"   921  
28 A" 909 894   -12 A"   906  
29 A" 788 775   2 A"   773  
30 A" 634 623   -4 A"   627  
31 A" 347 342   -114 A"   456  
32 A" 168 165   -6 A"   171  
33 A" 126 124           
The calculated vibrational frequencies were scaled by 0.9836

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.