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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1401 31 A1 1370 renumbered
2 A1 1299 37 A1 1262 renumbered
3 A1 1154 -1 A1 1155 renumbered
4 A1 778 -3 A1 781 renumbered
5 A1 661 -4 A1 665 renumbered
6 A1 540 -7 A1 547 renumbered
7 A1 380 -3 A1 383 renumbered
8 A1 310 -8 A1 318 renumbered
9 A1 148 -3 A1 151 renumbered
10 A2 1253        
11 A2 563 26 A2 537 renumbered
12 A2 351 4 A2 347 renumbered
13 A2 224 -52 A2 276 renumbered
14 A2 27        
15 B1 1295 27 B1 1268 renumbered, B1 and B2 switched
16 B1 1241 87 B1 1155 renumbered, B1 and B2 switched
17 B1 616 -2 B1 618 renumbered, B1 and B2 switched
18 B1 460 -1 B1 461 renumbered, B1 and B2 switched
19 B1 210 -9 B1 219 renumbered, B1 and B2 switched
20 B1 82   B1   renumbered, B1 and B2 switched
21 B2 1384 34 B2 1350 renumbered, B1 and B2 switched
22 B2 1239 29 B2 1210 renumbered, B1 and B2 switched
23 B2 1006 -1 B2 1008 renumbered, B1 and B2 switched
24 B2 727 -4 B2 731 renumbered, B1 and B2 switched
25 B2 532 -5 B2 537 renumbered, B1 and B2 switched
26 B2 332 -5 B2 337 renumbered, B1 and B2 switched
27 B2 268 -8 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9044

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.