return to home page

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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1178 -192 A1 1370 renumbered
2 A1 1072 -190 A1 1262 renumbered
3 A1 987 -168 A1 1155 renumbered
4 A1 640 -141 A1 781 renumbered
5 A1 530 -135 A1 665 renumbered
6 A1 422 -125 A1 547 renumbered
7 A1 279 -104 A1 383 renumbered
8 A1 218 -100 A1 318 renumbered
9 A1 88 -63 A1 151 renumbered
10 A2 1145        
11 A2 435 -102 A2 537 renumbered
12 A2 254 -93 A2 347 renumbered
13 A2 141 -135 A2 276 renumbered
14 A2 12        
15 B1 1190 -78 B1 1268 renumbered, B1 and B2 switched
16 B1 1144 -11 B1 1155 renumbered, B1 and B2 switched
17 B1 482 -136 B1 618 renumbered, B1 and B2 switched
18 B1 343 -118 B1 461 renumbered, B1 and B2 switched
19 B1 128 -91 B1 219 renumbered, B1 and B2 switched
20 B1 37   B1   renumbered, B1 and B2 switched
21 B2 1137 -213 B2 1350 renumbered, B1 and B2 switched
22 B2 966 -244 B2 1210 renumbered, B1 and B2 switched
23 B2 796 -212 B2 1008 renumbered, B1 and B2 switched
24 B2 575 -156 B2 731 renumbered, B1 and B2 switched
25 B2 407 -130 B2 537 renumbered, B1 and B2 switched
26 B2 235 -102 B2 337 renumbered, B1 and B2 switched
27 B2 175 -101 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9136

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.