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

MP2=FULL/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 3341 3122   42 A   3080 A1
2 A 3246 3033   21 A   3012 A1
3 A 3234 3022   10 A   3012 A1
4 A 3110 2906   6 A   2900 A1
5 A 1742 1628   -16 A   1644 A1
6 A 1531 1430   -3 A   1433 A1
7 A 1496 1398   -15 A   1413 A1
8 A 1347 1259   -36 A   1295 A1
9 A 1296 1211   -52 A   1263 A2
10 A 1109 1037   -83 A   1120 A1
11 A 1045 977   -18 A   995 A2
12 A 942 880   -38 A   918 A2
13 A 937 875   -1 A   876 A1
14 A 691 645   83 A   562 A2
15 A 376 351   -70 A   421 A1
16 A 306 286   149 A   137 A2
17 A 87 81   -21 A   102 A1
18 A 3341 3122   42 B   3080 B1
19 A 3246 3033   21 B   3012 B1
20 A 3234 3022   10 B   3012 B1
21 A 3169 2961   -21 B   2982 B2
22 A 1733 1619   -21 B   1640 B1
23 A 1501 1402   -11 B   1413 B1
24 A 1359 1270   -44 B   1314 B1
25 A 1332 1245   -35 B   1280 B1
26 A 1206 1127   67 B   1060 B1
27 A 1047 978   -17 B   995 B1
28 A 1000 935   -60 B   995 B2
29 A 936 875   -45 B   920 B2
30 A 916 856   96 B   760 B2
31 A 618 577   -144 B   721 B2
32 A 459 429   8 B   421 B1
33 A 99 93   -238 B   331 B2
The calculated vibrational frequencies were scaled by 0.9344

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.