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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3067 -13 A 3080 A1
2 A 3012 -0 A 3012 A1
3 A 2996 -16 A 3012 A1
4 A 2895 -5 A 2900 A1
5 A 1687 43 A 1644 A1
6 A 1485 52 A 1433 A1
7 A 1462 49 A 1413 A1
8 A 1323 28 A 1295 A1
9 A 1268 5 A 1263 A2
10 A 1094 -26 A 1120 A1
11 A 1049 54 A 995 A2
12 A 1009 91 A 918 A2
13 A 897 21 A 876 A1
14 A 669 107 A 562 A2
15 A 372 -49 A 421 A1
16 A 304 167 A 137 A2
17 A 82 -20 A 102 A1
18 A 3067 -13 B 3080 B1
19 A 3011 -1 B 3012 B1
20 A 2996 -16 B 3012 B1
21 A 2929 -53 B 2982 B2
22 A 1673 33 B 1640 B1
23 A 1459 46 B 1413 B1
24 A 1329 15 B 1314 B1
25 A 1319 39 B 1280 B1
26 A 1163 103 B 1060 B1
27 A 1057 62 B 995 B1
28 A 1008 13 B 995 B2
29 A 927 7 B 920 B2
30 A 893 133 B 760 B2
31 A 616 -105 B 721 B2
32 A 452 31 B 421 B1
33 A 91 -240 B 331 B2
The calculated vibrational frequencies were scaled by 0.9056

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.