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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1215 -155 A1 1370 renumbered
2 A1 1128 -134 A1 1262 renumbered
3 A1 1034 -121 A1 1155 renumbered
4 A1 676 -105 A1 781 renumbered
5 A1 583 -82 A1 665 renumbered
6 A1 463 -84 A1 547 renumbered
7 A1 331 -52 A1 383 renumbered
8 A1 280 -38 A1 318 renumbered
9 A1 131 -20 A1 151 renumbered
10 A2 1073        
11 A2 489 -48 A2 537 renumbered
12 A2 305 -42 A2 347 renumbered
13 A2 203 -73 A2 276 renumbered
14 A2 9i        
15 B1 1117 -151 B1 1268 renumbered, B1 and B2 switched
16 B1 1079 -75 B1 1155 renumbered, B1 and B2 switched
17 B1 548 -70 B1 618 renumbered, B1 and B2 switched
18 B1 398 -63 B1 461 renumbered, B1 and B2 switched
19 B1 193 -26 B1 219 renumbered, B1 and B2 switched
20 B1 66   B1   renumbered, B1 and B2 switched
21 B2 1229 -121 B2 1350 renumbered, B1 and B2 switched
22 B2 1063 -147 B2 1210 renumbered, B1 and B2 switched
23 B2 902 -106 B2 1008 renumbered, B1 and B2 switched
24 B2 626 -105 B2 731 renumbered, B1 and B2 switched
25 B2 458 -79 B2 537 renumbered, B1 and B2 switched
26 B2 302 -35 B2 337 renumbered, B1 and B2 switched
27 B2 243 -33 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9745

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.