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

B3PW91/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 3567 3156   76 A   3080 A1
2 A 3463 3064   52 A   3012 A1
3 A 3412 3020   8 A   3012 A1
4 A 3343 2959   59 A   2900 A1
5 A 1875 1659   15 A   1644 A1
6 A 1646 1457   24 A   1433 A1
7 A 1576 1395   -18 A   1413 A1
8 A 1414 1251   -44 A   1295 A1
9 A 1355 1199   -64 A   1263 A2
10 A 1157 1024   -96 A   1120 A1
11 A 1116 988   -7 A   995 A2
12 A 1004 888   -30 A   918 A2
13 A 974 862   -14 A   876 A1
14 A 713 631   69 A   562 A2
15 A 380 336   -85 A   421 A1
16 A 299 265   128 A   137 A2
17 A 76 67   -35 A   102 A1
18 A 3567 3156   76 B   3080 B1
19 A 3467 3068   56 B   3012 B1
20 A 3452 3055   43 B   3012 B1
21 A 3412 3019   37 B   2982 B2
22 A 1862 1648   8 B   1640 B1
23 A 1578 1397   -16 B   1413 B1
24 A 1440 1275   -39 B   1314 B1
25 A 1399 1238   -42 B   1280 B1
26 A 1251 1107   47 B   1060 B1
27 A 1118 989   -6 B   995 B1
28 A 1037 917   -78 B   995 B2
29 A 1003 888   -32 B   920 B2
30 A 959 848   88 B   760 B2
31 A 638 564   -157 B   721 B2
32 A 461 408   -13 B   421 B1
33 A 91 81   -250 B   331 B2
The calculated vibrational frequencies were scaled by 0.885

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.