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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1393 23 A1 1370 renumbered
2 A1 1297 35 A1 1262 renumbered
3 A1 1151 -4 A1 1155 renumbered
4 A1 771 -10 A1 781 renumbered
5 A1 655 -10 A1 665 renumbered
6 A1 532 -15 A1 547 renumbered
7 A1 374 -9 A1 383 renumbered
8 A1 307 -11 A1 318 renumbered
9 A1 143 -8 A1 151 renumbered
10 A2 1252        
11 A2 555 18 A2 537 renumbered
12 A2 347 -0 A2 347 renumbered
13 A2 222 -54 A2 276 renumbered
14 A2 28        
15 B1 1293 25 B1 1268 renumbered, B1 and B2 switched
16 B1 1240 86 B1 1155 renumbered, B1 and B2 switched
17 B1 611 -7 B1 618 renumbered, B1 and B2 switched
18 B1 453 -8 B1 461 renumbered, B1 and B2 switched
19 B1 208 -11 B1 219 renumbered, B1 and B2 switched
20 B1 80   B1   renumbered, B1 and B2 switched
21 B2 1379 29 B2 1350 renumbered, B1 and B2 switched
22 B2 1238 28 B2 1210 renumbered, B1 and B2 switched
23 B2 1001 -6 B2 1008 renumbered, B1 and B2 switched
24 B2 717 -14 B2 731 renumbered, B1 and B2 switched
25 B2 525 -12 B2 537 renumbered, B1 and B2 switched
26 B2 330 -7 B2 337 renumbered, B1 and B2 switched
27 B2 266 -10 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9042

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.