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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/6-31+G**

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 1397 1314   -56 A1   1370 renumbered
2 A1 1274 1198   -64 A1   1262 renumbered
3 A1 1157 1088   -66 A1   1155 renumbered
4 A1 773 727   -54 A1   781 renumbered
5 A1 660 621   -44 A1   665 renumbered
6 A1 531 499   -48 A1   547 renumbered
7 A1 377 355   -28 A1   383 renumbered
8 A1 316 297   -21 A1   318 renumbered
9 A1 151 142   -9 A1   151 renumbered
10 A2 1223 1151           
11 A2 557 524   -13 A2   537 renumbered
12 A2 347 327   -20 A2   347 renumbered
13 A2 227 213   -63 A2   276 renumbered
14 A2 32 30           
15 B1 1272 1197   -71 B1   1268 renumbered, B1 and B2 switched
16 B1 1218 1145   -9 B1   1155 renumbered, B1 and B2 switched
17 B1 618 581   -37 B1   618 renumbered, B1 and B2 switched
18 B1 455 428   -33 B1   461 renumbered, B1 and B2 switched
19 B1 216 203   -16 B1   219 renumbered, B1 and B2 switched
20 B1 89 84    B1     renumbered, B1 and B2 switched
21 B2 1397 1314   -36 B2   1350 renumbered, B1 and B2 switched
22 B2 1211 1139   -71 B2   1210 renumbered, B1 and B2 switched
23 B2 1011 951   -56 B2   1008 renumbered, B1 and B2 switched
24 B2 718 675   -56 B2   731 renumbered, B1 and B2 switched
25 B2 525 494   -43 B2   537 renumbered, B1 and B2 switched
26 B2 338 318   -19 B2   337 renumbered, B1 and B2 switched
27 B2 270 254   -22 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9406

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.