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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/6-31G*

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 1378 1323   -47 A1   1370 renumbered
2 A1 1291 1239   -23 A1   1262 renumbered
3 A1 1170 1123   -31 A1   1155 renumbered
4 A1 775 744   -37 A1   781 renumbered
5 A1 660 634   -31 A1   665 renumbered
6 A1 532 511   -36 A1   547 renumbered
7 A1 374 359   -24 A1   383 renumbered
8 A1 312 300   -18 A1   318 renumbered
9 A1 155 149   -2 A1   151 renumbered
10 A2 1237 1188           
11 A2 556 534   -3 A2   537 renumbered
12 A2 344 330   -17 A2   347 renumbered
13 A2 219 210   -66 A2   276 renumbered
14 A2 6i 5i           
15 B1 1282 1231   -37 B1   1268 renumbered, B1 and B2 switched
16 B1 1226 1177   23 B1   1155 renumbered, B1 and B2 switched
17 B1 614 590   -28 B1   618 renumbered, B1 and B2 switched
18 B1 454 436   -25 B1   461 renumbered, B1 and B2 switched
19 B1 210 202   -17 B1   219 renumbered, B1 and B2 switched
20 B1 78 75    B1     renumbered, B1 and B2 switched
21 B2 1360 1306   -44 B2   1350 renumbered, B1 and B2 switched
22 B2 1223 1174   -36 B2   1210 renumbered, B1 and B2 switched
23 B2 1015 975   -33 B2   1008 renumbered, B1 and B2 switched
24 B2 719 690   -41 B2   731 renumbered, B1 and B2 switched
25 B2 526 505   -32 B2   537 renumbered, B1 and B2 switched
26 B2 333 320   -17 B2   337 renumbered, B1 and B2 switched
27 B2 263 253   -23 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9603

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.