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

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1190 -180 A1 1370 renumbered
2 A1 1092 -170 A1 1262 renumbered
3 A1 1005 -150 A1 1155 renumbered
4 A1 649 -132 A1 781 renumbered
5 A1 534 -131 A1 665 renumbered
6 A1 425 -122 A1 547 renumbered
7 A1 286 -97 A1 383 renumbered
8 A1 229 -89 A1 318 renumbered
9 A1 93 -58 A1 151 renumbered
10 A2 1159        
11 A2 441 -96 A2 537 renumbered
12 A2 263 -84 A2 347 renumbered
13 A2 149 -127 A2 276 renumbered
14 A2 13        
15 B1 1199 -69 B1 1268 renumbered, B1 and B2 switched
16 B1 1150 -4 B1 1155 renumbered, B1 and B2 switched
17 B1 492 -126 B1 618 renumbered, B1 and B2 switched
18 B1 350 -111 B1 461 renumbered, B1 and B2 switched
19 B1 135 -84 B1 219 renumbered, B1 and B2 switched
20 B1 39   B1   renumbered, B1 and B2 switched
21 B2 1149 -201 B2 1350 renumbered, B1 and B2 switched
22 B2 1011 -199 B2 1210 renumbered, B1 and B2 switched
23 B2 829 -178 B2 1008 renumbered, B1 and B2 switched
24 B2 578 -153 B2 731 renumbered, B1 and B2 switched
25 B2 413 -124 B2 537 renumbered, B1 and B2 switched
26 B2 247 -90 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 0.885

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.