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

B3PW91/cc-pV(T+d)Z

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 3221 3105   25 A   3080 A1
2 A 3143 3030   18 A   3012 A1
3 A 3132 3019   7 A   3012 A1
4 A 3019 2910   10 A   2900 A1
5 A 1718 1657   13 A   1644 A1
6 A 1466 1413   -20 A   1433 A1
7 A 1442 1390   -23 A   1413 A1
8 A 1318 1271   -24 A   1295 A1
9 A 1258 1213   -50 A   1263 A2
10 A 1086 1047   -73 A   1120 A1
11 A 1033 996   1 A   995 A2
12 A 952 918   -0 A   918 A2
13 A 914 881   5 A   876 A1
14 A 684 659   97 A   562 A2
15 A 372 358   -63 A   421 A1
16 A 298 287   150 A   137 A2
17 A 89 86   -16 A   102 A1
18 A 3221 3105   25 B   3080 B1
19 A 3142 3029   17 B   3012 B1
20 A 3132 3019   7 B   3012 B1
21 A 3061 2951   -31 B   2982 B2
22 A 1703 1641   1 B   1640 B1
23 A 1446 1394   -19 B   1413 B1
24 A 1326 1278   -36 B   1314 B1
25 A 1297 1251   -29 B   1280 B1
26 A 1170 1127   67 B   1060 B1
27 A 1037 1000   5 B   995 B1
28 A 972 937   -58 B   995 B2
29 A 951 916   -4 B   920 B2
30 A 893 861   101 B   760 B2
31 A 617 595   -126 B   721 B2
32 A 450 434   13 B   421 B1
33 A 104 100   -231 B   331 B2
The calculated vibrational frequencies were scaled by 0.964

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.