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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1162 -208 A1 1370 renumbered
2 A1 1056 -206 A1 1262 renumbered
3 A1 972 -182 A1 1155 renumbered
4 A1 629 -152 A1 781 renumbered
5 A1 523 -142 A1 665 renumbered
6 A1 418 -129 A1 547 renumbered
7 A1 275 -108 A1 383 renumbered
8 A1 211 -107 A1 318 renumbered
9 A1 83 -68 A1 151 renumbered
10 A2 1130        
11 A2 430 -107 A2 537 renumbered
12 A2 252 -95 A2 347 renumbered
13 A2 141 -135 A2 276 renumbered
14 A2 11        
15 B1 1178 -90 B1 1268 renumbered, B1 and B2 switched
16 B1 1128 -27 B1 1155 renumbered, B1 and B2 switched
17 B1 474 -144 B1 618 renumbered, B1 and B2 switched
18 B1 339 -122 B1 461 renumbered, B1 and B2 switched
19 B1 126 -93 B1 219 renumbered, B1 and B2 switched
20 B1 32   B1   renumbered, B1 and B2 switched
21 B2 1121 -229 B2 1350 renumbered, B1 and B2 switched
22 B2 947 -263 B2 1210 renumbered, B1 and B2 switched
23 B2 776 -232 B2 1008 renumbered, B1 and B2 switched
24 B2 568 -163 B2 731 renumbered, B1 and B2 switched
25 B2 403 -134 B2 537 renumbered, B1 and B2 switched
26 B2 227 -110 B2 337 renumbered, B1 and B2 switched
27 B2 173 -103 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9252

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.