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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/6-31G

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 1323 1267   -103 A1   1370 renumbered
2 A1 1266 1212   -50 A1   1262 renumbered
3 A1 1138 1090   -64 A1   1155 renumbered
4 A1 734 703   -78 A1   781 renumbered
5 A1 634 607   -58 A1   665 renumbered
6 A1 502 480   -67 A1   547 renumbered
7 A1 357 342   -41 A1   383 renumbered
8 A1 307 294   -24 A1   318 renumbered
9 A1 146 140   -11 A1   151 renumbered
10 A2 1207 1156           
11 A2 530 508   -29 A2   537 renumbered
12 A2 330 316   -31 A2   347 renumbered
13 A2 217 207   -69 A2   276 renumbered
14 A2 9 8           
15 B1 1249 1196   -72 B1   1268 renumbered, B1 and B2 switched
16 B1 1191 1141   -14 B1   1155 renumbered, B1 and B2 switched
17 B1 595 570   -48 B1   618 renumbered, B1 and B2 switched
18 B1 430 412   -49 B1   461 renumbered, B1 and B2 switched
19 B1 205 196   -23 B1   219 renumbered, B1 and B2 switched
20 B1 77 74    B1     renumbered, B1 and B2 switched
21 B2 1336 1279   -71 B2   1350 renumbered, B1 and B2 switched
22 B2 1192 1142   -68 B2   1210 renumbered, B1 and B2 switched
23 B2 988 946   -61 B2   1008 renumbered, B1 and B2 switched
24 B2 675 647   -84 B2   731 renumbered, B1 and B2 switched
25 B2 496 475   -62 B2   537 renumbered, B1 and B2 switched
26 B2 328 314   -23 B2   337 renumbered, B1 and B2 switched
27 B2 260 249   -27 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9577

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.