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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

QCISD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1317 -53 A1 1370 renumbered
2 A1 1299 37 A1 1262 renumbered
3 A1 1139 -16 A1 1155 renumbered
4 A1 715 -66 A1 781 renumbered
5 A1 625 -40 A1 665 renumbered
6 A1 498 -49 A1 547 renumbered
7 A1 350 -33 A1 383 renumbered
8 A1 302 -16 A1 318 renumbered
9 A1 146 -5 A1 151 renumbered
10 A2 1256        
11 A2 524 -13 A2 537 renumbered
12 A2 320 -27 A2 347 renumbered
13 A2 202 -74 A2 276 renumbered
14 A2 35i        
15 B1 1287 19 B1 1268 renumbered, B1 and B2 switched
16 B1 1204 49 B1 1155 renumbered, B1 and B2 switched
17 B1 580 -38 B1 618 renumbered, B1 and B2 switched
18 B1 424 -37 B1 461 renumbered, B1 and B2 switched
19 B1 192 -27 B1 219 renumbered, B1 and B2 switched
20 B1 77   B1   renumbered, B1 and B2 switched
21 B2 1300 -50 B2 1350 renumbered, B1 and B2 switched
22 B2 1231 21 B2 1210 renumbered, B1 and B2 switched
23 B2 974 -34 B2 1008 renumbered, B1 and B2 switched
24 B2 658 -73 B2 731 renumbered, B1 and B2 switched
25 B2 490 -47 B2 537 renumbered, B1 and B2 switched
26 B2 318 -19 B2 337 renumbered, B1 and B2 switched
27 B2 245 -31 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9611

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.