return to home page

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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1205 -165 A1 1370 renumbered
2 A1 1096 -166 A1 1262 renumbered
3 A1 1007 -148 A1 1155 renumbered
4 A1 654 -127 A1 781 renumbered
5 A1 538 -127 A1 665 renumbered
6 A1 428 -119 A1 547 renumbered
7 A1 281 -102 A1 383 renumbered
8 A1 222 -96 A1 318 renumbered
9 A1 81 -70 A1 151 renumbered
10 A2 1173        
11 A2 442 -95 A2 537 renumbered
12 A2 254 -93 A2 347 renumbered
13 A2 136 -140 A2 276 renumbered
14 A2 1i        
15 B1 1214 -54 B1 1268 renumbered, B1 and B2 switched
16 B1 1177 22 B1 1155 renumbered, B1 and B2 switched
17 B1 491 -127 B1 618 renumbered, B1 and B2 switched
18 B1 345 -116 B1 461 renumbered, B1 and B2 switched
19 B1 122 -97 B1 219 renumbered, B1 and B2 switched
20 B1 31   B1   renumbered, B1 and B2 switched
21 B2 1164 -186 B2 1350 renumbered, B1 and B2 switched
22 B2 984 -226 B2 1210 renumbered, B1 and B2 switched
23 B2 810 -197 B2 1008 renumbered, B1 and B2 switched
24 B2 585 -146 B2 731 renumbered, B1 and B2 switched
25 B2 412 -125 B2 537 renumbered, B1 and B2 switched
26 B2 238 -99 B2 337 renumbered, B1 and B2 switched
27 B2 171 -105 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8955

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.