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

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

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3131 51 A 3080 A1
2 A 3040 28 A 3012 A1
3 A 3025 13 A 3012 A1
4 A 2914 14 A 2900 A1
5 A 1636 -8 A 1644 A1
6 A 1444 11 A 1433 A1
7 A 1409 -4 A 1413 A1
8 A 1273 -22 A 1295 A1
9 A 1218 -45 A 1263 A2
10 A 1060 -60 A 1120 A1
11 A 1003 8 A 995 A2
12 A 952 34 A 918 A2
13 A 879 3 A 876 A1
14 A 652 90 A 562 A2
15 A 361 -60 A 421 A1
16 A 285 148 A 137 A2
17 A 83 -19 A 102 A1
18 A 3131 51 B 3080 B1
19 A 3040 28 B 3012 B1
20 A 3025 13 B 3012 B1
21 A 2965 -17 B 2982 B2
22 A 1624 -16 B 1640 B1
23 A 1410 -3 B 1413 B1
24 A 1285 -29 B 1314 B1
25 A 1268 -12 B 1280 B1
26 A 1137 77 B 1060 B1
27 A 1006 11 B 995 B1
28 A 952 -43 B 995 B2
29 A 940 20 B 920 B2
30 A 877 117 B 760 B2
31 A 598 -123 B 721 B2
32 A 436 15 B 421 B1
33 A 96 -235 B 331 B2
The calculated vibrational frequencies were scaled by 0.9613

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.