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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1195 -175 A1 1370 renumbered
2 A1 1097 -165 A1 1262 renumbered
3 A1 1008 -146 A1 1155 renumbered
4 A1 650 -131 A1 781 renumbered
5 A1 534 -131 A1 665 renumbered
6 A1 425 -122 A1 547 renumbered
7 A1 285 -98 A1 383 renumbered
8 A1 228 -90 A1 318 renumbered
9 A1 88 -63 A1 151 renumbered
10 A2 1164        
11 A2 441 -96 A2 537 renumbered
12 A2 263 -84 A2 347 renumbered
13 A2 148 -128 A2 276 renumbered
14 A2 6        
15 B1 1204 -64 B1 1268 renumbered, B1 and B2 switched
16 B1 1156 1 B1 1155 renumbered, B1 and B2 switched
17 B1 492 -126 B1 618 renumbered, B1 and B2 switched
18 B1 349 -112 B1 461 renumbered, B1 and B2 switched
19 B1 130 -89 B1 219 renumbered, B1 and B2 switched
20 B1 34   B1   renumbered, B1 and B2 switched
21 B2 1154 -196 B2 1350 renumbered, B1 and B2 switched
22 B2 1016 -194 B2 1210 renumbered, B1 and B2 switched
23 B2 833 -175 B2 1008 renumbered, B1 and B2 switched
24 B2 578 -153 B2 731 renumbered, B1 and B2 switched
25 B2 413 -124 B2 537 renumbered, B1 and B2 switched
26 B2 248 -89 B2 337 renumbered, B1 and B2 switched
27 B2 182 -94 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.883

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.