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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1276 -94 A1 1370 renumbered
2 A1 1185 -77 A1 1262 renumbered
3 A1 1053 -101 A1 1155 renumbered
4 A1 666 -115 A1 781 renumbered
5 A1 540 -125 A1 665 renumbered
6 A1 428 -119 A1 547 renumbered
7 A1 298 -85 A1 383 renumbered
8 A1 249 -69 A1 318 renumbered
9 A1 95 -56 A1 151 renumbered
10 A2 1240        
11 A2 447 -90 A2 537 renumbered
12 A2 278 -69 A2 347 renumbered
13 A2 159 -117 A2 276 renumbered
14 A2 17i        
15 B1 1282 14 B1 1268 renumbered, B1 and B2 switched
16 B1 1220 66 B1 1155 renumbered, B1 and B2 switched
17 B1 507 -111 B1 618 renumbered, B1 and B2 switched
18 B1 360 -101 B1 461 renumbered, B1 and B2 switched
19 B1 139 -80 B1 219 renumbered, B1 and B2 switched
20 B1 30   B1   renumbered, B1 and B2 switched
21 B2 1232 -118 B2 1350 renumbered, B1 and B2 switched
22 B2 1148 -62 B2 1210 renumbered, B1 and B2 switched
23 B2 881 -126 B2 1008 renumbered, B1 and B2 switched
24 B2 580 -151 B2 731 renumbered, B1 and B2 switched
25 B2 418 -119 B2 537 renumbered, B1 and B2 switched
26 B2 265 -72 B2 337 renumbered, B1 and B2 switched
27 B2 195 -81 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8165

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.