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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1302 -68 A1 1370 renumbered
2 A1 1291 29 A1 1262 renumbered
3 A1 1137 -17 A1 1155 renumbered
4 A1 720 -61 A1 781 renumbered
5 A1 624 -41 A1 665 renumbered
6 A1 494 -53 A1 547 renumbered
7 A1 347 -36 A1 383 renumbered
8 A1 301 -17 A1 318 renumbered
9 A1 145 -6 A1 151 renumbered
10 A2 1233        
11 A2 519 -18 A2 537 renumbered
12 A2 315 -32 A2 347 renumbered
13 A2 201 -75 A2 276 renumbered
14 A2 28i        
15 B1 1274 6 B1 1268 renumbered, B1 and B2 switched
16 B1 1181 26 B1 1155 renumbered, B1 and B2 switched
17 B1 576 -42 B1 618 renumbered, B1 and B2 switched
18 B1 419 -42 B1 461 renumbered, B1 and B2 switched
19 B1 192 -27 B1 219 renumbered, B1 and B2 switched
20 B1 79   B1   renumbered, B1 and B2 switched
21 B2 1287 -63 B2 1350 renumbered, B1 and B2 switched
22 B2 1210 -0 B2 1210 renumbered, B1 and B2 switched
23 B2 973 -34 B2 1008 renumbered, B1 and B2 switched
24 B2 659 -72 B2 731 renumbered, B1 and B2 switched
25 B2 486 -51 B2 537 renumbered, B1 and B2 switched
26 B2 316 -21 B2 337 renumbered, B1 and B2 switched
27 B2 243 -33 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9546

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.