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IV.C.1. (XIII.D.1.)

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3148 68 A 3080 A1
2 A 3057 45 A 3012 A1
3 A 3047 35 A 3012 A1
4 A 2929 29 A 2900 A1
5 A 1664 20 A 1644 A1
6 A 1385 -48 A 1433 A1
7 A 1364 -49 A 1413 A1
8 A 1257 -38 A 1295 A1
9 A 1204 -59 A 1263 A2
10 A 1039 -81 A 1120 A1
11 A 985 -10 A 995 A2
12 A 891 -27 A 918 A2
13 A 880 4 A 876 A1
14 A 659 97 A 562 A2
15 A 359 -62 A 421 A1
16 A 288 151 A 137 A2
17 A 87 -15 A 102 A1
18 A 3148 68 B 3080 B1
19 A 3057 45 B 3012 B1
20 A 3047 35 B 3012 B1
21 A 2979 -3 B 2982 B2
22 A 1649 9 B 1640 B1
23 A 1372 -41 B 1413 B1
24 A 1267 -47 B 1314 B1
25 A 1232 -48 B 1280 B1
26 A 1124 64 B 1060 B1
27 A 987 -8 B 995 B1
28 A 945 -50 B 995 B2
29 A 889 -31 B 920 B2
30 A 855 95 B 760 B2
31 A 592 -129 B 721 B2
32 A 438 17 B 421 B1
33 A 103 -228 B 331 B2
The calculated vibrational frequencies were scaled by 0.9942

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.