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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2=FULL/cc-pVDZ

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 1430 1359   -11 A1   1370 renumbered
2 A1 1309 1244   -18 A1   1262 renumbered
3 A1 1176 1117   -37 A1   1155 renumbered
4 A1 785 746   -35 A1   781 renumbered
5 A1 672 639   -26 A1   665 renumbered
6 A1 548 521   -26 A1   547 renumbered
7 A1 385 366   -17 A1   383 renumbered
8 A1 323 307   -11 A1   318 renumbered
9 A1 156 148   -3 A1   151 renumbered
10 A2 1259 1196           
11 A2 572 544   7 A2   537 renumbered
12 A2 351 334   -13 A2   347 renumbered
13 A2 225 214   -62 A2   276 renumbered
14 A2 23 22           
15 B1 1308 1243   -25 B1   1268 renumbered, B1 and B2 switched
16 B1 1245 1183   29 B1   1155 renumbered, B1 and B2 switched
17 B1 629 597   -21 B1   618 renumbered, B1 and B2 switched
18 B1 466 443   -18 B1   461 renumbered, B1 and B2 switched
19 B1 217 206   -13 B1   219 renumbered, B1 and B2 switched
20 B1 89 84    B1     renumbered, B1 and B2 switched
21 B2 1423 1352   2 B2   1350 renumbered, B1 and B2 switched
22 B2 1245 1183   -27 B2   1210 renumbered, B1 and B2 switched
23 B2 1026 975   -33 B2   1008 renumbered, B1 and B2 switched
24 B2 734 697   -34 B2   731 renumbered, B1 and B2 switched
25 B2 541 514   -23 B2   537 renumbered, B1 and B2 switched
26 B2 343 326   -11 B2   337 renumbered, B1 and B2 switched
27 B2 269 256   -20 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9504

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.