return to home page

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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1280 -90 A1 1370 renumbered
2 A1 1188 -74 A1 1262 renumbered
3 A1 1088 -66 A1 1155 renumbered
4 A1 728 -53 A1 781 renumbered
5 A1 624 -41 A1 665 renumbered
6 A1 509 -38 A1 547 renumbered
7 A1 358 -25 A1 383 renumbered
8 A1 296 -22 A1 318 renumbered
9 A1 149 -2 A1 151 renumbered
10 A2 1132        
11 A2 529 -8 A2 537 renumbered
12 A2 325 -22 A2 347 renumbered
13 A2 210 -66 A2 276 renumbered
14 A2 6i        
15 B1 1182 -86 B1 1268 renumbered, B1 and B2 switched
16 B1 1118 -36 B1 1155 renumbered, B1 and B2 switched
17 B1 578 -40 B1 618 renumbered, B1 and B2 switched
18 B1 433 -28 B1 461 renumbered, B1 and B2 switched
19 B1 203 -16 B1 219 renumbered, B1 and B2 switched
20 B1 72   B1   renumbered, B1 and B2 switched
21 B2 1258 -92 B2 1350 renumbered, B1 and B2 switched
22 B2 1120 -90 B2 1210 renumbered, B1 and B2 switched
23 B2 948 -60 B2 1008 renumbered, B1 and B2 switched
24 B2 682 -49 B2 731 renumbered, B1 and B2 switched
25 B2 502 -35 B2 537 renumbered, B1 and B2 switched
26 B2 315 -22 B2 337 renumbered, B1 and B2 switched
27 B2 252 -24 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 1.0016

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.