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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3114 34 A 3080 A1
2 A 3045 33 A 3012 A1
3 A 3031 19 A 3012 A1
4 A 2925 25 A 2900 A1
5 A 1660 16 A 1644 A1
6 A 1462 29 A 1433 A1
7 A 1439 26 A 1413 A1
8 A 1301 6 A 1295 A1
9 A 1251 -12 A 1263 A2
10 A 1070 -50 A 1120 A1
11 A 1006 11 A 995 A2
12 A 937 19 A 918 A2
13 A 891 15 A 876 A1
14 A 662 100 A 562 A2
15 A 365 -56 A 421 A1
16 A 300 163 A 137 A2
17 A 79 -23 A 102 A1
18 A 3114 34 B 3080 B1
19 A 3045 33 B 3012 B1
20 A 3031 19 B 3012 B1
21 A 2969 -13 B 2982 B2
22 A 1642 2 B 1640 B1
23 A 1435 22 B 1413 B1
24 A 1304 -10 B 1314 B1
25 A 1288 8 B 1280 B1
26 A 1143 83 B 1060 B1
27 A 1006 11 B 995 B1
28 A 935 -60 B 995 B2
29 A 931 11 B 920 B2
30 A 882 122 B 760 B2
31 A 595 -126 B 721 B2
32 A 446 25 B 421 B1
33 A 92 -239 B 331 B2
The calculated vibrational frequencies were scaled by 0.9612

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.