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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

B3LYP/6-311+G(3df,2p)

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       -3080 A   3080 A1
2       -3012 A   3012 A1
3       -3012 A   3012 A1
4       -2900 A   2900 A1
5       -1644 A   1644 A1
6       -1433 A   1433 A1
7       -1413 A   1413 A1
8       -1295 A   1295 A1
9       -1263 A   1263 A2
10       -1120 A   1120 A1
11       -995 A   995 A2
12       -918 A   918 A2
13       -876 A   876 A1
14       -562 A   562 A2
15       -421 A   421 A1
16       -137 A   137 A2
17       -102 A   102 A1
18       -3080 B   3080 B1
19       -3012 B   3012 B1
20       -3012 B   3012 B1
21       -2982 B   2982 B2
22       -1640 B   1640 B1
23       -1413 B   1413 B1
24       -1314 B   1314 B1
25       -1280 B   1280 B1
26       -1060 B   1060 B1
27       -995 B   995 B1
28       -995 B   995 B2
29       -920 B   920 B2
30       -760 B   760 B2
31       -721 B   721 B2
32       -421 B   421 B1
33       -331 B   331 B2
The calculated vibrational frequencies were scaled by 0.967

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.