return to home page

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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3140 60 A 3080 A1
2 A 3054 42 A 3012 A1
3 A 3043 31 A 3012 A1
4 A 2912 12 A 2900 A1
5 A 1660 16 A 1644 A1
6 A 1450 17 A 1433 A1
7 A 1426 13 A 1413 A1
8 A 1293 -2 A 1295 A1
9 A 1234 -29 A 1263 A2
10 A 1066 -54 A 1120 A1
11 A 998 3 A 995 A2
12 A 921 3 A 918 A2
13 A 890 14 A 876 A1
14 A 661 99 A 562 A2
15 A 366 -55 A 421 A1
16 A 292 155 A 137 A2
17 A 85 -17 A 102 A1
18 A 3140 60 B 3080 B1
19 A 3054 42 B 3012 B1
20 A 3043 31 B 3012 B1
21 A 2960 -22 B 2982 B2
22 A 1644 4 B 1640 B1
23 A 1424 11 B 1413 B1
24 A 1298 -16 B 1314 B1
25 A 1283 3 B 1280 B1
26 A 1146 86 B 1060 B1
27 A 998 3 B 995 B1
28 A 951 -44 B 995 B2
29 A 920 -0 B 920 B2
30 A 884 124 B 760 B2
31 A 596 -125 B 721 B2
32 A 445 24 B 421 B1
33 A 98 -233 B 331 B2
The calculated vibrational frequencies were scaled by 0.9862

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.