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

B2PLYP/cc-pVTZ

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 3242 3111   31 A   3080 A1
2 A 3162 3034   22 A   3012 A1
3 A 3152 3024   12 A   3012 A1
4 A 3035 2912   12 A   2900 A1
5 A 1708 1639   -5 A   1644 A1
6 A 1487 1427   -6 A   1433 A1
7 A 1461 1402   -11 A   1413 A1
8 A 1329 1275   -20 A   1295 A1
9 A 1272 1220   -43 A   1263 A2
10 A 1093 1048   -72 A   1120 A1
11 A 1037 995   0 A   995 A2
12 A 955 916   -2 A   918 A2
13 A 921 884   8 A   876 A1
14 A 686 658   96 A   562 A2
15 A 374 359   -62 A   421 A1
16 A 303 291   154 A   137 A2
17 A 90 86   -16 A   102 A1
18 B 3242 3111   31 B   3080 B1
19 B 3161 3033   21 B   3012 B1
20 B 3152 3024   12 B   3012 B1
21 B 3078 2953   -29 B   2982 B2
22 B 1694 1626   -14 B   1640 B1
23 B 1464 1404   -9 B   1413 B1
24 B 1336 1282   -32 B   1314 B1
25 B 1313 1259   -21 B   1280 B1
26 B 1180 1132   72 B   1060 B1
27 B 1041 998   3 B   995 B1
28 B 976 937   -58 B   995 B2
29 B 954 915   -5 B   920 B2
30 B 904 867   107 B   760 B2
31 B 621 596   -125 B   721 B2
32 B 456 437   16 B   421 B1
33 B 104 100   -231 B   331 B2
The calculated vibrational frequencies were scaled by 0.9594

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.