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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/CEP-121G*

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 1401 1335   -35 A1   1370 renumbered
2 A1 1276 1216   -46 A1   1262 renumbered
3 A1 1155 1101   -54 A1   1155 renumbered
4 A1 772 735   -46 A1   781 renumbered
5 A1 658 627   -38 A1   665 renumbered
6 A1 533 508   -39 A1   547 renumbered
7 A1 377 359   -24 A1   383 renumbered
8 A1 312 298   -20 A1   318 renumbered
9 A1 147 140   -11 A1   151 renumbered
10 A2 1224 1166           
11 A2 558 532   -5 A2   537 renumbered
12 A2 344 327   -20 A2   347 renumbered
13 A2 225 214   -62 A2   276 renumbered
14 A2 16 15           
15 B1 1273 1213   -55 B1   1268 renumbered, B1 and B2 switched
16 B1 1220 1163   8 B1   1155 renumbered, B1 and B2 switched
17 B1 615 586   -32 B1   618 renumbered, B1 and B2 switched
18 B1 453 432   -29 B1   461 renumbered, B1 and B2 switched
19 B1 213 203   -16 B1   219 renumbered, B1 and B2 switched
20 B1 82 78    B1     renumbered, B1 and B2 switched
21 B2 1395 1329   -21 B2   1350 renumbered, B1 and B2 switched
22 B2 1214 1156   -54 B2   1210 renumbered, B1 and B2 switched
23 B2 1007 959   -48 B2   1008 renumbered, B1 and B2 switched
24 B2 719 685   -46 B2   731 renumbered, B1 and B2 switched
25 B2 527 503   -34 B2   537 renumbered, B1 and B2 switched
26 B2 336 320   -17 B2   337 renumbered, B1 and B2 switched
27 B2 267 255   -21 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9528

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.