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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1412 42 A1 1370 renumbered
2 A1 1315 53 A1 1262 renumbered
3 A1 1163 9 A1 1155 renumbered
4 A1 772 -9 A1 781 renumbered
5 A1 656 -9 A1 665 renumbered
6 A1 530 -17 A1 547 renumbered
7 A1 374 -9 A1 383 renumbered
8 A1 310 -8 A1 318 renumbered
9 A1 148 -3 A1 151 renumbered
10 A2 1268        
11 A2 555 18 A2 537 renumbered
12 A2 347 0 A2 347 renumbered
13 A2 220 -56 A2 276 renumbered
14 A2 27        
15 B1 1307 39 B1 1268 renumbered, B1 and B2 switched
16 B1 1254 99 B1 1155 renumbered, B1 and B2 switched
17 B1 613 -5 B1 618 renumbered, B1 and B2 switched
18 B1 454 -7 B1 461 renumbered, B1 and B2 switched
19 B1 206 -13 B1 219 renumbered, B1 and B2 switched
20 B1 83   B1   renumbered, B1 and B2 switched
21 B2 1402 52 B2 1350 renumbered, B1 and B2 switched
22 B2 1254 44 B2 1210 renumbered, B1 and B2 switched
23 B2 1010 3 B2 1008 renumbered, B1 and B2 switched
24 B2 717 -14 B2 731 renumbered, B1 and B2 switched
25 B2 524 -13 B2 537 renumbered, B1 and B2 switched
26 B2 330 -7 B2 337 renumbered, B1 and B2 switched
27 B2 264 -12 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9026

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.