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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

PBEPBE/3-21G*

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 1278 1218   -152 A1   1370 renumbered
2 A1 1271 1211   -51 A1   1262 renumbered
3 A1 1128 1075   -79 A1   1155 renumbered
4 A1 715 681   -100 A1   781 renumbered
5 A1 622 593   -72 A1   665 renumbered
6 A1 493 470   -77 A1   547 renumbered
7 A1 346 330   -53 A1   383 renumbered
8 A1 301 287   -31 A1   318 renumbered
9 A1 145 138   -13 A1   151 renumbered
10 A2 1207 1150           
11 A2 516 492   -45 A2   537 renumbered
12 A2 309 295   -52 A2   347 renumbered
13 A2 201 191   -85 A2   276 renumbered
14 A2 27i 25i           
15 B1 1255 1197   -71 B1   1268 renumbered, B1 and B2 switched
16 B1 1151 1097   -57 B1   1155 renumbered, B1 and B2 switched
17 B1 574 547   -71 B1   618 renumbered, B1 and B2 switched
18 B1 415 396   -65 B1   461 renumbered, B1 and B2 switched
19 B1 195 186   -33 B1   219 renumbered, B1 and B2 switched
20 B1 81 77    B1     renumbered, B1 and B2 switched
21 B2 1264 1205   -145 B2   1350 renumbered, B1 and B2 switched
22 B2 1184 1129   -81 B2   1210 renumbered, B1 and B2 switched
23 B2 966 921   -87 B2   1008 renumbered, B1 and B2 switched
24 B2 654 624   -107 B2   731 renumbered, B1 and B2 switched
25 B2 484 461   -76 B2   537 renumbered, B1 and B2 switched
26 B2 317 302   -35 B2   337 renumbered, B1 and B2 switched
27 B2 240 229   -47 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.