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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYPultrafine/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 1378 1320   -50 A1   1370 renumbered
2 A1 1291 1237   -25 A1   1262 renumbered
3 A1 1170 1121   -34 A1   1155 renumbered
4 A1 775 743   -38 A1   781 renumbered
5 A1 660 632   -33 A1   665 renumbered
6 A1 532 510   -37 A1   547 renumbered
7 A1 373 358   -25 A1   383 renumbered
8 A1 311 298   -20 A1   318 renumbered
9 A1 151 144   -7 A1   151 renumbered
10 A2 1237 1185           
11 A2 556 533   -4 A2   537 renumbered
12 A2 344 329   -18 A2   347 renumbered
13 A2 219 210   -66 A2   276 renumbered
14 A2 12 12           
15 B1 1282 1228   -40 B1   1268 renumbered, B1 and B2 switched
16 B1 1226 1175   20 B1   1155 renumbered, B1 and B2 switched
17 B1 615 589   -29 B1   618 renumbered, B1 and B2 switched
18 B1 454 435   -26 B1   461 renumbered, B1 and B2 switched
19 B1 208 200   -19 B1   219 renumbered, B1 and B2 switched
20 B1 77 74    B1     renumbered, B1 and B2 switched
21 B2 1360 1303   -47 B2   1350 renumbered, B1 and B2 switched
22 B2 1223 1172   -38 B2   1210 renumbered, B1 and B2 switched
23 B2 1016 973   -34 B2   1008 renumbered, B1 and B2 switched
24 B2 719 689   -42 B2   731 renumbered, B1 and B2 switched
25 B2 525 503   -34 B2   537 renumbered, B1 and B2 switched
26 B2 333 319   -18 B2   337 renumbered, B1 and B2 switched
27 B2 263 252   -24 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.958

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.