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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1200 -170 A1 1370 renumbered
2 A1 1113 -149 A1 1262 renumbered
3 A1 1028 -126 A1 1155 renumbered
4 A1 676 -105 A1 781 renumbered
5 A1 582 -83 A1 665 renumbered
6 A1 462 -85 A1 547 renumbered
7 A1 330 -53 A1 383 renumbered
8 A1 281 -37 A1 318 renumbered
9 A1 135 -16 A1 151 renumbered
10 A2 1054        
11 A2 487 -50 A2 537 renumbered
12 A2 304 -43 A2 347 renumbered
13 A2 201 -75 A2 276 renumbered
14 A2 7i        
15 B1 1099 -169 B1 1268 renumbered, B1 and B2 switched
16 B1 1060 -95 B1 1155 renumbered, B1 and B2 switched
17 B1 545 -73 B1 618 renumbered, B1 and B2 switched
18 B1 395 -66 B1 461 renumbered, B1 and B2 switched
19 B1 193 -26 B1 219 renumbered, B1 and B2 switched
20 B1 67   B1   renumbered, B1 and B2 switched
21 B2 1211 -139 B2 1350 renumbered, B1 and B2 switched
22 B2 1045 -165 B2 1210 renumbered, B1 and B2 switched
23 B2 900 -108 B2 1008 renumbered, B1 and B2 switched
24 B2 625 -106 B2 731 renumbered, B1 and B2 switched
25 B2 457 -80 B2 537 renumbered, B1 and B2 switched
26 B2 301 -36 B2 337 renumbered, B1 and B2 switched
27 B2 241 -35 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9612

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.