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

B3LYP/6-311G**

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 3208 3102   22 A   3080 A1
2 A 3131 3027   15 A   3012 A1
3 A 3122 3018   6 A   3012 A1
4 A 3007 2907   7 A   2900 A1
5 A 1712 1655   11 A   1644 A1
6 A 1476 1427   -6 A   1433 A1
7 A 1448 1400   -13 A   1413 A1
8 A 1321 1277   -18 A   1295 A1
9 A 1263 1221   -42 A   1263 A2
10 A 1085 1049   -71 A   1120 A1
11 A 1032 998   3 A   995 A2
12 A 949 917   -1 A   918 A2
13 A 912 882   6 A   876 A1
14 A 680 658   96 A   562 A2
15 A 374 362   -59 A   421 A1
16 A 302 292   155 A   137 A2
17 A 90 87   -15 A   102 A1
18 A 3208 3102   22 B   3080 B1
19 A 3130 3027   15 B   3012 B1
20 A 3122 3018   6 B   3012 B1
21 A 3044 2943   -39 B   2982 B2
22 A 1696 1640   -0 B   1640 B1
23 A 1450 1401   -12 B   1413 B1
24 A 1329 1285   -29 B   1314 B1
25 A 1306 1262   -18 B   1280 B1
26 A 1168 1129   69 B   1060 B1
27 A 1035 1001   6 B   995 B1
28 A 965 933   -62 B   995 B2
29 A 947 916   -4 B   920 B2
30 A 899 869   109 B   760 B2
31 A 616 596   -125 B   721 B2
32 A 455 440   19 B   421 B1
33 A 105 101   -230 B   331 B2
The calculated vibrational frequencies were scaled by 0.9668

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.