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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1245 -125 A1 1370 renumbered
2 A1 1148 -114 A1 1262 renumbered
3 A1 1034 -121 A1 1155 renumbered
4 A1 660 -121 A1 781 renumbered
5 A1 540 -125 A1 665 renumbered
6 A1 431 -116 A1 547 renumbered
7 A1 295 -88 A1 383 renumbered
8 A1 245 -73 A1 318 renumbered
9 A1 91 -60 A1 151 renumbered
10 A2 1211        
11 A2 448 -89 A2 537 renumbered
12 A2 275 -72 A2 347 renumbered
13 A2 156 -120 A2 276 renumbered
14 A2 18i        
15 B1 1249 -19 B1 1268 renumbered, B1 and B2 switched
16 B1 1191 37 B1 1155 renumbered, B1 and B2 switched
17 B1 505 -113 B1 618 renumbered, B1 and B2 switched
18 B1 360 -101 B1 461 renumbered, B1 and B2 switched
19 B1 136 -83 B1 219 renumbered, B1 and B2 switched
20 B1 26   B1   renumbered, B1 and B2 switched
21 B2 1203 -147 B2 1350 renumbered, B1 and B2 switched
22 B2 1097 -113 B2 1210 renumbered, B1 and B2 switched
23 B2 865 -142 B2 1008 renumbered, B1 and B2 switched
24 B2 583 -148 B2 731 renumbered, B1 and B2 switched
25 B2 420 -117 B2 537 renumbered, B1 and B2 switched
26 B2 261 -76 B2 337 renumbered, B1 and B2 switched
27 B2 192 -84 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8719

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.