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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1261 -109 A1 1370 renumbered
2 A1 1207 -55 A1 1262 renumbered
3 A1 1086 -69 A1 1155 renumbered
4 A1 699 -82 A1 781 renumbered
5 A1 606 -59 A1 665 renumbered
6 A1 480 -67 A1 547 renumbered
7 A1 343 -40 A1 383 renumbered
8 A1 296 -22 A1 318 renumbered
9 A1 149 -2 A1 151 renumbered
10 A2 1147        
11 A2 507 -30 A2 537 renumbered
12 A2 316 -31 A2 347 renumbered
13 A2 209 -67 A2 276 renumbered
14 A2 19        
15 B1 1187 -81 B1 1268 renumbered, B1 and B2 switched
16 B1 1132 -22 B1 1155 renumbered, B1 and B2 switched
17 B1 569 -49 B1 618 renumbered, B1 and B2 switched
18 B1 413 -48 B1 461 renumbered, B1 and B2 switched
19 B1 204 -15 B1 219 renumbered, B1 and B2 switched
20 B1 79   B1   renumbered, B1 and B2 switched
21 B2 1275 -75 B2 1350 renumbered, B1 and B2 switched
22 B2 1134 -76 B2 1210 renumbered, B1 and B2 switched
23 B2 943 -65 B2 1008 renumbered, B1 and B2 switched
24 B2 644 -87 B2 731 renumbered, B1 and B2 switched
25 B2 475 -62 B2 537 renumbered, B1 and B2 switched
26 B2 315 -22 B2 337 renumbered, B1 and B2 switched
27 B2 251 -25 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.962

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.