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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1218 -152 A1 1370 renumbered
2 A1 1211 -51 A1 1262 renumbered
3 A1 1075 -79 A1 1155 renumbered
4 A1 681 -100 A1 781 renumbered
5 A1 593 -72 A1 665 renumbered
6 A1 470 -77 A1 547 renumbered
7 A1 330 -53 A1 383 renumbered
8 A1 287 -31 A1 318 renumbered
9 A1 138 -13 A1 151 renumbered
10 A2 1150        
11 A2 492 -45 A2 537 renumbered
12 A2 295 -52 A2 347 renumbered
13 A2 191 -85 A2 276 renumbered
14 A2 25i        
15 B1 1197 -71 B1 1268 renumbered, B1 and B2 switched
16 B1 1097 -57 B1 1155 renumbered, B1 and B2 switched
17 B1 547 -71 B1 618 renumbered, B1 and B2 switched
18 B1 396 -65 B1 461 renumbered, B1 and B2 switched
19 B1 186 -33 B1 219 renumbered, B1 and B2 switched
20 B1 77   B1   renumbered, B1 and B2 switched
21 B2 1205 -145 B2 1350 renumbered, B1 and B2 switched
22 B2 1129 -81 B2 1210 renumbered, B1 and B2 switched
23 B2 921 -87 B2 1008 renumbered, B1 and B2 switched
24 B2 624 -107 B2 731 renumbered, B1 and B2 switched
25 B2 461 -76 B2 537 renumbered, B1 and B2 switched
26 B2 302 -35 B2 337 renumbered, B1 and B2 switched
27 B2 229 -47 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.