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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3105 25 A 3080 A1
2 A 3024 12 A 3012 A1
3 A 3012 0 A 3012 A1
4 A 2886 -14 A 2900 A1
5 A 1658 14 A 1644 A1
6 A 1443 10 A 1433 A1
7 A 1417 4 A 1413 A1
8 A 1286 -9 A 1295 A1
9 A 1229 -34 A 1263 A2
10 A 1063 -57 A 1120 A1
11 A 1001 6 A 995 A2
12 A 939 21 A 918 A2
13 A 887 11 A 876 A1
14 A 659 97 A 562 A2
15 A 363 -58 A 421 A1
16 A 288 151 A 137 A2
17 A 83 -19 A 102 A1
18 A 3105 25 B 3080 B1
19 A 3024 12 B 3012 B1
20 A 3012 0 B 3012 B1
21 A 2933 -49 B 2982 B2
22 A 1644 4 B 1640 B1
23 A 1417 4 B 1413 B1
24 A 1293 -21 B 1314 B1
25 A 1280 -0 B 1280 B1
26 A 1143 83 B 1060 B1
27 A 1003 8 B 995 B1
28 A 948 -47 B 995 B2
29 A 938 18 B 920 B2
30 A 881 121 B 760 B2
31 A 595 -126 B 721 B2
32 A 439 18 B 421 B1
33 A 94 -237 B 331 B2
The calculated vibrational frequencies were scaled by 0.9466

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.