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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1390 20 A1 1370 renumbered
2 A1 1292 30 A1 1262 renumbered
3 A1 1142 -13 A1 1155 renumbered
4 A1 767 -14 A1 781 renumbered
5 A1 650 -15 A1 665 renumbered
6 A1 529 -18 A1 547 renumbered
7 A1 371 -12 A1 383 renumbered
8 A1 303 -15 A1 318 renumbered
9 A1 140 -11 A1 151 renumbered
10 A2 1250        
11 A2 552 15 A2 537 renumbered
12 A2 342 -5 A2 347 renumbered
13 A2 220 -56 A2 276 renumbered
14 A2 28        
15 B1 1291 23 B1 1268 renumbered, B1 and B2 switched
16 B1 1243 88 B1 1155 renumbered, B1 and B2 switched
17 B1 606 -12 B1 618 renumbered, B1 and B2 switched
18 B1 449 -12 B1 461 renumbered, B1 and B2 switched
19 B1 206 -13 B1 219 renumbered, B1 and B2 switched
20 B1 78   B1   renumbered, B1 and B2 switched
21 B2 1368 18 B2 1350 renumbered, B1 and B2 switched
22 B2 1236 26 B2 1210 renumbered, B1 and B2 switched
23 B2 991 -17 B2 1008 renumbered, B1 and B2 switched
24 B2 714 -17 B2 731 renumbered, B1 and B2 switched
25 B2 522 -15 B2 537 renumbered, B1 and B2 switched
26 B2 326 -11 B2 337 renumbered, B1 and B2 switched
27 B2 263 -13 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.898

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.