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

MP2/CEP-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 3283 3117   37 A   3080 A1
2 A 3199 3037   25 A   3012 A1
3 A 3178 3017   5 A   3012 A1
4 A 3080 2925   25 A   2900 A1
5 A 1705 1619   -25 A   1644 A1
6 A 1503 1427   -6 A   1433 A1
7 A 1458 1384   -29 A   1413 A1
8 A 1316 1250   -45 A   1295 A1
9 A 1282 1217   -46 A   1263 A2
10 A 1090 1035   -85 A   1120 A1
11 A 1007 956   -39 A   995 A2
12 A 913 867   -51 A   918 A2
13 A 872 828   -48 A   876 A1
14 A 670 636   74 A   562 A2
15 A 368 349   -72 A   421 A1
16 A 298 283   146 A   137 A2
17 A 83 78   -24 A   102 A1
18 A 3282 3116   36 B   3080 B1
19 A 3197 3035   23 B   3012 B1
20 A 3178 3018   6 B   3012 B1
21 A 3147 2988   6 B   2982 B2
22 A 1700 1614   -26 B   1640 B1
23 A 1467 1393   -20 B   1413 B1
24 A 1333 1266   -48 B   1314 B1
25 A 1305 1239   -41 B   1280 B1
26 A 1186 1126   66 B   1060 B1
27 A 1013 962   -33 B   995 B1
28 A 981 932   -63 B   995 B2
29 A 885 841   -79 B   920 B2
30 A 867 823   63 B   760 B2
31 A 597 567   -154 B   721 B2
32 A 449 426   5 B   421 B1
33 A 86 82   -249 B   331 B2
The calculated vibrational frequencies were scaled by 0.9494

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.