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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1334 -36 A1 1370 renumbered
2 A1 1214 -48 A1 1262 renumbered
3 A1 1098 -57 A1 1155 renumbered
4 A1 736 -45 A1 781 renumbered
5 A1 626 -39 A1 665 renumbered
6 A1 508 -39 A1 547 renumbered
7 A1 358 -25 A1 383 renumbered
8 A1 298 -20 A1 318 renumbered
9 A1 140 -11 A1 151 renumbered
10 A2 1168        
11 A2 531 -6 A2 537 renumbered
12 A2 328 -19 A2 347 renumbered
13 A2 214 -62 A2 276 renumbered
14 A2 19        
15 B1 1214 -54 B1 1268 renumbered, B1 and B2 switched
16 B1 1165 11 B1 1155 renumbered, B1 and B2 switched
17 B1 584 -34 B1 618 renumbered, B1 and B2 switched
18 B1 432 -29 B1 461 renumbered, B1 and B2 switched
19 B1 203 -16 B1 219 renumbered, B1 and B2 switched
20 B1 78   B1   renumbered, B1 and B2 switched
21 B2 1326 -24 B2 1350 renumbered, B1 and B2 switched
22 B2 1156 -54 B2 1210 renumbered, B1 and B2 switched
23 B2 957 -51 B2 1008 renumbered, B1 and B2 switched
24 B2 685 -46 B2 731 renumbered, B1 and B2 switched
25 B2 503 -34 B2 537 renumbered, B1 and B2 switched
26 B2 320 -17 B2 337 renumbered, B1 and B2 switched
27 B2 255 -21 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9494

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.