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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

LSDA/cc-pVTZ

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       -1370 A1   1370 renumbered
2       -1262 A1   1262 renumbered
3       -1155 A1   1155 renumbered
4       -781 A1   781 renumbered
5       -665 A1   665 renumbered
6       -547 A1   547 renumbered
7       -383 A1   383 renumbered
8       -318 A1   318 renumbered
9       -151 A1   151 renumbered
              
11       -537 A2   537 renumbered
12       -347 A2   347 renumbered
13       -276 A2   276 renumbered
              
15       -1268 B1   1268 renumbered, B1 and B2 switched
16       -1155 B1   1155 renumbered, B1 and B2 switched
17       -618 B1   618 renumbered, B1 and B2 switched
18       -461 B1   461 renumbered, B1 and B2 switched
19       -219 B1   219 renumbered, B1 and B2 switched
20        B1     renumbered, B1 and B2 switched
21       -1350 B2   1350 renumbered, B1 and B2 switched
22       -1210 B2   1210 renumbered, B1 and B2 switched
23       -1008 B2   1008 renumbered, B1 and B2 switched
24       -731 B2   731 renumbered, B1 and B2 switched
25       -537 B2   537 renumbered, B1 and B2 switched
26       -337 B2   337 renumbered, B1 and B2 switched
27       -276 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9891

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.