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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3111 31 A 3080 A1
2 A 3043 31 A 3012 A1
3 A 3028 16 A 3012 A1
4 A 2923 23 A 2900 A1
5 A 1661 17 A 1644 A1
6 A 1459 26 A 1433 A1
7 A 1437 24 A 1413 A1
8 A 1299 4 A 1295 A1
9 A 1250 -13 A 1263 A2
10 A 1069 -51 A 1120 A1
11 A 1007 12 A 995 A2
12 A 940 22 A 918 A2
13 A 892 16 A 876 A1
14 A 663 101 A 562 A2
15 A 365 -56 A 421 A1
16 A 300 163 A 137 A2
17 A 78 -24 A 102 A1
18 A 3111 31 B 3080 B1
19 A 3043 31 B 3012 B1
20 A 3028 16 B 3012 B1
21 A 2968 -14 B 2982 B2
22 A 1644 4 B 1640 B1
23 A 1433 20 B 1413 B1
24 A 1302 -12 B 1314 B1
25 A 1286 6 B 1280 B1
26 A 1143 83 B 1060 B1
27 A 1007 12 B 995 B1
28 A 938 -57 B 995 B2
29 A 932 12 B 920 B2
30 A 881 121 B 760 B2
31 A 595 -126 B 721 B2
32 A 446 25 B 421 B1
33 A 91 -240 B 331 B2
The calculated vibrational frequencies were scaled by 0.9546

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.