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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/3-21G

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 1343 1291   -79 A1   1370 renumbered
2 A1 1331 1280   18 A1   1262 renumbered
3 A1 1177 1131   -24 A1   1155 renumbered
4 A1 745 716   -65 A1   781 renumbered
5 A1 647 622   -43 A1   665 renumbered
6 A1 513 493   -54 A1   547 renumbered
7 A1 361 347   -36 A1   383 renumbered
8 A1 312 300   -18 A1   318 renumbered
9 A1 148 142   -9 A1   151 renumbered
10 A2 1273 1223           
11 A2 539 518   -19 A2   537 renumbered
12 A2 327 314   -33 A2   347 renumbered
13 A2 211 203   -73 A2   276 renumbered
14 A2 30i 29i           
15 B1 1316 1265   -3 B1   1268 renumbered, B1 and B2 switched
16 B1 1217 1170   15 B1   1155 renumbered, B1 and B2 switched
17 B1 598 575   -43 B1   618 renumbered, B1 and B2 switched
18 B1 434 417   -44 B1   461 renumbered, B1 and B2 switched
19 B1 201 193   -26 B1   219 renumbered, B1 and B2 switched
20 B1 81 78    B1     renumbered, B1 and B2 switched
21 B2 1326 1275   -75 B2   1350 renumbered, B1 and B2 switched
22 B2 1248 1200   -10 B2   1210 renumbered, B1 and B2 switched
23 B2 1007 968   -39 B2   1008 renumbered, B1 and B2 switched
24 B2 683 657   -74 B2   731 renumbered, B1 and B2 switched
25 B2 505 485   -52 B2   537 renumbered, B1 and B2 switched
26 B2 329 316   -21 B2   337 renumbered, B1 and B2 switched
27 B2 254 244   -32 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9612

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.