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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1352 -18 A1 1370 renumbered
2 A1 1235 -27 A1 1262 renumbered
3 A1 1128 -27 A1 1155 renumbered
4 A1 758 -23 A1 781 renumbered
5 A1 646 -19 A1 665 renumbered
6 A1 526 -21 A1 547 renumbered
7 A1 372 -11 A1 383 renumbered
8 A1 307 -11 A1 318 renumbered
9 A1 148 -3 A1 151 renumbered
10 A2 1192        
11 A2 550 13 A2 537 renumbered
12 A2 340 -7 A2 347 renumbered
13 A2 220 -56 A2 276 renumbered
14 A2 31        
15 B1 1238 -30 B1 1268 renumbered, B1 and B2 switched
16 B1 1187 32 B1 1155 renumbered, B1 and B2 switched
17 B1 603 -15 B1 618 renumbered, B1 and B2 switched
18 B1 449 -12 B1 461 renumbered, B1 and B2 switched
19 B1 211 -8 B1 219 renumbered, B1 and B2 switched
20 B1 88   B1   renumbered, B1 and B2 switched
21 B2 1338 -12 B2 1350 renumbered, B1 and B2 switched
22 B2 1178 -32 B2 1210 renumbered, B1 and B2 switched
23 B2 985 -22 B2 1008 renumbered, B1 and B2 switched
24 B2 708 -23 B2 731 renumbered, B1 and B2 switched
25 B2 520 -17 B2 537 renumbered, B1 and B2 switched
26 B2 328 -9 B2 337 renumbered, B1 and B2 switched
27 B2 261 -15 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9494

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.