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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 3057 -23 A 3080 A1
2 A 3002 -10 A 3012 A1
3 A 2986 -26 A 3012 A1
4 A 2886 -14 A 2900 A1
5 A 1681 37 A 1644 A1
6 A 1480 47 A 1433 A1
7 A 1457 44 A 1413 A1
8 A 1318 23 A 1295 A1
9 A 1263 0 A 1263 A2
10 A 1091 -29 A 1120 A1
11 A 1046 51 A 995 A2
12 A 1006 88 A 918 A2
13 A 894 18 A 876 A1
14 A 667 105 A 562 A2
15 A 370 -51 A 421 A1
16 A 303 166 A 137 A2
17 A 82 -20 A 102 A1
18 A 3057 -23 B 3080 B1
19 A 3001 -11 B 3012 B1
20 A 2987 -25 B 3012 B1
21 A 2920 -62 B 2982 B2
22 A 1668 28 B 1640 B1
23 A 1454 41 B 1413 B1
24 A 1325 11 B 1314 B1
25 A 1314 34 B 1280 B1
26 A 1159 99 B 1060 B1
27 A 1053 58 B 995 B1
28 A 1005 10 B 995 B2
29 A 924 4 B 920 B2
30 A 890 130 B 760 B2
31 A 614 -107 B 721 B2
32 A 450 29 B 421 B1
33 A 91 -240 B 331 B2
The calculated vibrational frequencies were scaled by 0.9026

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.