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

BLYP/6-31G**

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 3151 3127   47 A   3080 A1
2 A 3072 3048   36 A   3012 A1
3 A 3063 3039   27 A   3012 A1
4 A 2936 2914   14 A   2900 A1
5 A 1671 1658   14 A   1644 A1
6 A 1448 1437   4 A   1433 A1
7 A 1422 1411   -2 A   1413 A1
8 A 1291 1281   -14 A   1295 A1
9 A 1231 1221   -42 A   1263 A2
10 A 1057 1049   -71 A   1120 A1
11 A 1003 995   0 A   995 A2
12 A 902 895   -23 A   918 A2
13 A 886 879   3 A   876 A1
14 A 658 652   90 A   562 A2
15 A 363 360   -61 A   421 A1
16 A 292 290   153 A   137 A2
17 A 87 86   -16 A   102 A1
18 A 3151 3127   47 B   3080 B1
19 A 3071 3047   35 B   3012 B1
20 A 3062 3039   27 B   3012 B1
21 A 2975 2953   -29 B   2982 B2
22 A 1655 1642   2 B   1640 B1
23 A 1422 1411   -2 B   1413 B1
24 A 1300 1290   -24 B   1314 B1
25 A 1273 1263   -17 B   1280 B1
26 A 1137 1128   68 B   1060 B1
27 A 1004 997   2 B   995 B1
28 A 936 929   -66 B   995 B2
29 A 901 894   -26 B   920 B2
30 A 876 869   109 B   760 B2
31 A 595 591   -130 B   721 B2
32 A 443 440   19 B   421 B1
33 A 103 102   -229 B   331 B2
The calculated vibrational frequencies were scaled by 0.9923

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.