return to home page

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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1343 -27 A1 1370 renumbered
2 A1 1245 -17 A1 1262 renumbered
3 A1 1116 -38 A1 1155 renumbered
4 A1 742 -39 A1 781 renumbered
5 A1 632 -33 A1 665 renumbered
6 A1 510 -37 A1 547 renumbered
7 A1 361 -22 A1 383 renumbered
8 A1 301 -17 A1 318 renumbered
9 A1 143 -8 A1 151 renumbered
10 A2 1200        
11 A2 534 -3 A2 537 renumbered
12 A2 333 -14 A2 347 renumbered
13 A2 217 -59 A2 276 renumbered
14 A2 31        
15 B1 1242 -26 B1 1268 renumbered, B1 and B2 switched
16 B1 1194 40 B1 1155 renumbered, B1 and B2 switched
17 B1 592 -26 B1 618 renumbered, B1 and B2 switched
18 B1 437 -24 B1 461 renumbered, B1 and B2 switched
19 B1 205 -14 B1 219 renumbered, B1 and B2 switched
20 B1 84   B1   renumbered, B1 and B2 switched
21 B2 1337 -13 B2 1350 renumbered, B1 and B2 switched
22 B2 1187 -23 B2 1210 renumbered, B1 and B2 switched
23 B2 971 -36 B2 1008 renumbered, B1 and B2 switched
24 B2 688 -43 B2 731 renumbered, B1 and B2 switched
25 B2 503 -34 B2 537 renumbered, B1 and B2 switched
26 B2 322 -15 B2 337 renumbered, B1 and B2 switched
27 B2 258 -18 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9423

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.