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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1205 -165 A1 1370 renumbered
2 A1 1125 -137 A1 1262 renumbered
3 A1 1030 -124 A1 1155 renumbered
4 A1 677 -104 A1 781 renumbered
5 A1 581 -84 A1 665 renumbered
6 A1 464 -83 A1 547 renumbered
7 A1 331 -52 A1 383 renumbered
8 A1 280 -38 A1 318 renumbered
9 A1 130 -21 A1 151 renumbered
10 A2 1071        
11 A2 488 -49 A2 537 renumbered
12 A2 304 -43 A2 347 renumbered
13 A2 201 -75 A2 276 renumbered
14 A2 10i        
15 B1 1113 -155 B1 1268 renumbered, B1 and B2 switched
16 B1 1076 -79 B1 1155 renumbered, B1 and B2 switched
17 B1 543 -75 B1 618 renumbered, B1 and B2 switched
18 B1 397 -64 B1 461 renumbered, B1 and B2 switched
19 B1 190 -29 B1 219 renumbered, B1 and B2 switched
20 B1 64   B1   renumbered, B1 and B2 switched
21 B2 1217 -133 B2 1350 renumbered, B1 and B2 switched
22 B2 1061 -149 B2 1210 renumbered, B1 and B2 switched
23 B2 899 -108 B2 1008 renumbered, B1 and B2 switched
24 B2 625 -106 B2 731 renumbered, B1 and B2 switched
25 B2 459 -78 B2 537 renumbered, B1 and B2 switched
26 B2 300 -37 B2 337 renumbered, B1 and B2 switched
27 B2 241 -35 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9684

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.