return to home page

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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1328 -42 A1 1370 renumbered
2 A1 1310 48 A1 1262 renumbered
3 A1 1148 -6 A1 1155 renumbered
4 A1 721 -60 A1 781 renumbered
5 A1 630 -35 A1 665 renumbered
6 A1 502 -45 A1 547 renumbered
7 A1 353 -30 A1 383 renumbered
8 A1 305 -13 A1 318 renumbered
9 A1 147 -4 A1 151 renumbered
10 A2 1267        
11 A2 529 -8 A2 537 renumbered
12 A2 322 -25 A2 347 renumbered
13 A2 204 -72 A2 276 renumbered
14 A2 36i        
15 B1 1298 30 B1 1268 renumbered, B1 and B2 switched
16 B1 1214 60 B1 1155 renumbered, B1 and B2 switched
17 B1 585 -33 B1 618 renumbered, B1 and B2 switched
18 B1 428 -33 B1 461 renumbered, B1 and B2 switched
19 B1 193 -26 B1 219 renumbered, B1 and B2 switched
20 B1 78   B1   renumbered, B1 and B2 switched
21 B2 1311 -39 B2 1350 renumbered, B1 and B2 switched
22 B2 1241 31 B2 1210 renumbered, B1 and B2 switched
23 B2 982 -26 B2 1008 renumbered, B1 and B2 switched
24 B2 663 -68 B2 731 renumbered, B1 and B2 switched
25 B2 495 -42 B2 537 renumbered, B1 and B2 switched
26 B2 320 -17 B2 337 renumbered, B1 and B2 switched
27 B2 248 -28 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9692

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.