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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/STO-3G

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 1428 1245   -125 A1   1370 renumbered
2 A1 1317 1148   -114 A1   1262 renumbered
3 A1 1186 1034   -121 A1   1155 renumbered
4 A1 757 660   -121 A1   781 renumbered
5 A1 619 540   -125 A1   665 renumbered
6 A1 494 431   -116 A1   547 renumbered
7 A1 339 295   -88 A1   383 renumbered
8 A1 280 245   -73 A1   318 renumbered
9 A1 105 91   -60 A1   151 renumbered
10 A2 1389 1211           
11 A2 514 448   -89 A2   537 renumbered
12 A2 315 275   -72 A2   347 renumbered
13 A2 178 156   -120 A2   276 renumbered
14 A2 20i 18i           
15 B1 1433 1249   -19 B1   1268 renumbered, B1 and B2 switched
16 B1 1366 1191   37 B1   1155 renumbered, B1 and B2 switched
17 B1 579 505   -113 B1   618 renumbered, B1 and B2 switched
18 B1 412 360   -101 B1   461 renumbered, B1 and B2 switched
19 B1 156 136   -83 B1   219 renumbered, B1 and B2 switched
20 B1 30 26    B1     renumbered, B1 and B2 switched
21 B2 1380 1203   -147 B2   1350 renumbered, B1 and B2 switched
22 B2 1258 1097   -113 B2   1210 renumbered, B1 and B2 switched
23 B2 992 865   -142 B2   1008 renumbered, B1 and B2 switched
24 B2 669 583   -148 B2   731 renumbered, B1 and B2 switched
25 B2 482 420   -117 B2   537 renumbered, B1 and B2 switched
26 B2 300 261   -76 B2   337 renumbered, B1 and B2 switched
27 B2 220 192   -84 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8719

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.