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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1312 -58 A1 1370 renumbered
2 A1 1215 -47 A1 1262 renumbered
3 A1 1117 -38 A1 1155 renumbered
4 A1 755 -26 A1 781 renumbered
5 A1 641 -24 A1 665 renumbered
6 A1 521 -26 A1 547 renumbered
7 A1 365 -18 A1 383 renumbered
8 A1 297 -21 A1 318 renumbered
9 A1 139 -12 A1 151 renumbered
10 A2 1171        
11 A2 544 7 A2 537 renumbered
12 A2 335 -12 A2 347 renumbered
13 A2 216 -60 A2 276 renumbered
14 A2 26        
15 B1 1217 -51 B1 1268 renumbered, B1 and B2 switched
16 B1 1167 12 B1 1155 renumbered, B1 and B2 switched
17 B1 595 -23 B1 618 renumbered, B1 and B2 switched
18 B1 442 -19 B1 461 renumbered, B1 and B2 switched
19 B1 203 -16 B1 219 renumbered, B1 and B2 switched
20 B1 76   B1   renumbered, B1 and B2 switched
21 B2 1281 -69 B2 1350 renumbered, B1 and B2 switched
22 B2 1157 -53 B2 1210 renumbered, B1 and B2 switched
23 B2 973 -34 B2 1008 renumbered, B1 and B2 switched
24 B2 705 -26 B2 731 renumbered, B1 and B2 switched
25 B2 515 -22 B2 537 renumbered, B1 and B2 switched
26 B2 321 -16 B2 337 renumbered, B1 and B2 switched
27 B2 257 -19 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9616

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.