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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1200 -170 A1 1370 renumbered
2 A1 1105 -157 A1 1262 renumbered
3 A1 1013 -142 A1 1155 renumbered
4 A1 653 -128 A1 781 renumbered
5 A1 536 -129 A1 665 renumbered
6 A1 426 -121 A1 547 renumbered
7 A1 287 -96 A1 383 renumbered
8 A1 233 -85 A1 318 renumbered
9 A1 94 -57 A1 151 renumbered
10 A2 1167        
11 A2 442 -95 A2 537 renumbered
12 A2 264 -83 A2 347 renumbered
13 A2 149 -127 A2 276 renumbered
14 A2 15        
15 B1 1207 -61 B1 1268 renumbered, B1 and B2 switched
16 B1 1159 4 B1 1155 renumbered, B1 and B2 switched
17 B1 495 -123 B1 618 renumbered, B1 and B2 switched
18 B1 351 -110 B1 461 renumbered, B1 and B2 switched
19 B1 135 -84 B1 219 renumbered, B1 and B2 switched
20 B1 40   B1   renumbered, B1 and B2 switched
21 B2 1158 -192 B2 1350 renumbered, B1 and B2 switched
22 B2 1027 -183 B2 1210 renumbered, B1 and B2 switched
23 B2 839 -169 B2 1008 renumbered, B1 and B2 switched
24 B2 580 -151 B2 731 renumbered, B1 and B2 switched
25 B2 414 -123 B2 537 renumbered, B1 and B2 switched
26 B2 250 -87 B2 337 renumbered, B1 and B2 switched
27 B2 184 -92 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8789

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.