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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1327 -43 A1 1370 renumbered
2 A1 1230 -32 A1 1262 renumbered
3 A1 1115 -39 A1 1155 renumbered
4 A1 746 -35 A1 781 renumbered
5 A1 636 -29 A1 665 renumbered
6 A1 518 -29 A1 547 renumbered
7 A1 363 -20 A1 383 renumbered
8 A1 301 -17 A1 318 renumbered
9 A1 148 -3 A1 151 renumbered
10 A2 1178        
11 A2 539 2 A2 537 renumbered
12 A2 331 -16 A2 347 renumbered
13 A2 211 -65 A2 276 renumbered
14 A2 4        
15 B1 1225 -43 B1 1268 renumbered, B1 and B2 switched
16 B1 1165 11 B1 1155 renumbered, B1 and B2 switched
17 B1 591 -27 B1 618 renumbered, B1 and B2 switched
18 B1 440 -21 B1 461 renumbered, B1 and B2 switched
19 B1 202 -17 B1 219 renumbered, B1 and B2 switched
20 B1 73   B1   renumbered, B1 and B2 switched
21 B2 1305 -45 B2 1350 renumbered, B1 and B2 switched
22 B2 1165 -45 B2 1210 renumbered, B1 and B2 switched
23 B2 970 -37 B2 1008 renumbered, B1 and B2 switched
24 B2 696 -35 B2 731 renumbered, B1 and B2 switched
25 B2 511 -26 B2 537 renumbered, B1 and B2 switched
26 B2 320 -17 B2 337 renumbered, B1 and B2 switched
27 B2 254 -22 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.97

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.