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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

AM1

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -1370 A1 1370 renumbered
2   -1262 A1 1262 renumbered
3   -1155 A1 1155 renumbered
4   -781 A1 781 renumbered
5   -665 A1 665 renumbered
6   -547 A1 547 renumbered
7   -383 A1 383 renumbered
8   -318 A1 318 renumbered
9   -151 A1 151 renumbered
         
11   -537 A2 537 renumbered
12   -347 A2 347 renumbered
13   -276 A2 276 renumbered
         
15   -1268 B1 1268 renumbered, B1 and B2 switched
16   -1155 B1 1155 renumbered, B1 and B2 switched
17   -618 B1 618 renumbered, B1 and B2 switched
18   -461 B1 461 renumbered, B1 and B2 switched
19   -219 B1 219 renumbered, B1 and B2 switched
20     B1   renumbered, B1 and B2 switched
21   -1350 B2 1350 renumbered, B1 and B2 switched
22   -1210 B2 1210 renumbered, B1 and B2 switched
23   -1008 B2 1008 renumbered, B1 and B2 switched
24   -731 B2 731 renumbered, B1 and B2 switched
25   -537 B2 537 renumbered, B1 and B2 switched
26   -337 B2 337 renumbered, B1 and B2 switched
27   -276 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.