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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1335 -35 A1 1370 renumbered
2 A1 1239 -23 A1 1262 renumbered
3 A1 1121 -34 A1 1155 renumbered
4 A1 751 -30 A1 781 renumbered
5 A1 639 -26 A1 665 renumbered
6 A1 520 -27 A1 547 renumbered
7 A1 362 -21 A1 383 renumbered
8 A1 300 -18 A1 318 renumbered
9 A1 139 -12 A1 151 renumbered
10 A2 1191        
11 A2 541 4 A2 537 renumbered
12 A2 332 -15 A2 347 renumbered
13 A2 209 -67 A2 276 renumbered
14 A2 12i        
15 B1 1238 -30 B1 1268 renumbered, B1 and B2 switched
16 B1 1177 23 B1 1155 renumbered, B1 and B2 switched
17 B1 593 -25 B1 618 renumbered, B1 and B2 switched
18 B1 439 -22 B1 461 renumbered, B1 and B2 switched
19 B1 195 -24 B1 219 renumbered, B1 and B2 switched
20 B1 69   B1   renumbered, B1 and B2 switched
21 B2 1310 -40 B2 1350 renumbered, B1 and B2 switched
22 B2 1177 -33 B2 1210 renumbered, B1 and B2 switched
23 B2 974 -33 B2 1008 renumbered, B1 and B2 switched
24 B2 700 -31 B2 731 renumbered, B1 and B2 switched
25 B2 513 -24 B2 537 renumbered, B1 and B2 switched
26 B2 320 -17 B2 337 renumbered, B1 and B2 switched
27 B2 251 -25 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.965

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.