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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1186 -184 A1 1370 renumbered
2 A1 1087 -175 A1 1262 renumbered
3 A1 1000 -155 A1 1155 renumbered
4 A1 645 -136 A1 781 renumbered
5 A1 531 -134 A1 665 renumbered
6 A1 423 -124 A1 547 renumbered
7 A1 283 -100 A1 383 renumbered
8 A1 227 -91 A1 318 renumbered
9 A1 91 -60 A1 151 renumbered
10 A2 1152        
11 A2 437 -100 A2 537 renumbered
12 A2 261 -86 A2 347 renumbered
13 A2 146 -130 A2 276 renumbered
14 A2 7        
15 B1 1195 -73 B1 1268 renumbered, B1 and B2 switched
16 B1 1145 -9 B1 1155 renumbered, B1 and B2 switched
17 B1 488 -130 B1 618 renumbered, B1 and B2 switched
18 B1 348 -113 B1 461 renumbered, B1 and B2 switched
19 B1 132 -87 B1 219 renumbered, B1 and B2 switched
20 B1 36   B1   renumbered, B1 and B2 switched
21 B2 1144 -206 B2 1350 renumbered, B1 and B2 switched
22 B2 1000 -210 B2 1210 renumbered, B1 and B2 switched
23 B2 821 -187 B2 1008 renumbered, B1 and B2 switched
24 B2 575 -156 B2 731 renumbered, B1 and B2 switched
25 B2 409 -128 B2 537 renumbered, B1 and B2 switched
26 B2 244 -93 B2 337 renumbered, B1 and B2 switched
27 B2 180 -96 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8924

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.