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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

BLYP/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 1229 1220   -150 A1   1370 renumbered
2 A1 1177 1168   -94 A1   1262 renumbered
3 A1 1067 1059   -96 A1   1155 renumbered
4 A1 688 683   -98 A1   781 renumbered
5 A1 600 595   -70 A1   665 renumbered
6 A1 475 472   -75 A1   547 renumbered
7 A1 341 338   -45 A1   383 renumbered
8 A1 294 292   -26 A1   318 renumbered
9 A1 150 149   -2 A1   151 renumbered
10 A2 1111 1102           
11 A2 502 498   -39 A2   537 renumbered
12 A2 312 309   -38 A2   347 renumbered
13 A2 210 208   -68 A2   276 renumbered
14 A2 20 20           
15 B1 1156 1147   -121 B1   1268 renumbered, B1 and B2 switched
16 B1 1094 1086   -69 B1   1155 renumbered, B1 and B2 switched
17 B1 562 558   -60 B1   618 renumbered, B1 and B2 switched
18 B1 409 406   -55 B1   461 renumbered, B1 and B2 switched
19 B1 206 204   -15 B1   219 renumbered, B1 and B2 switched
20 B1 79 79    B1     renumbered, B1 and B2 switched
21 B2 1243 1234   -116 B2   1350 renumbered, B1 and B2 switched
22 B2 1099 1090   -120 B2   1210 renumbered, B1 and B2 switched
23 B2 929 922   -86 B2   1008 renumbered, B1 and B2 switched
24 B2 636 631   -100 B2   731 renumbered, B1 and B2 switched
25 B2 471 467   -70 B2   537 renumbered, B1 and B2 switched
26 B2 314 312   -25 B2   337 renumbered, B1 and B2 switched
27 B2 251 249   -27 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9924

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.