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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/6-31G*

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 1391 1331   -39 A1   1370 renumbered
2 A1 1305 1249   -13 A1   1262 renumbered
3 A1 1181 1129   -25 A1   1155 renumbered
4 A1 783 749   -32 A1   781 renumbered
5 A1 665 636   -29 A1   665 renumbered
6 A1 536 512   -35 A1   547 renumbered
7 A1 374 358   -25 A1   383 renumbered
8 A1 311 298   -20 A1   318 renumbered
9 A1 146 140   -11 A1   151 renumbered
10 A2 1255 1201           
11 A2 560 535   -2 A2   537 renumbered
12 A2 345 330   -17 A2   347 renumbered
13 A2 217 208   -68 A2   276 renumbered
14 A2 16i 15i           
15 B1 1300 1243   -25 B1   1268 renumbered, B1 and B2 switched
16 B1 1244 1190   36 B1   1155 renumbered, B1 and B2 switched
17 B1 618 591   -27 B1   618 renumbered, B1 and B2 switched
18 B1 455 435   -26 B1   461 renumbered, B1 and B2 switched
19 B1 203 194   -25 B1   219 renumbered, B1 and B2 switched
20 B1 73 70    B1     renumbered, B1 and B2 switched
21 B2 1370 1311   -39 B2   1350 renumbered, B1 and B2 switched
22 B2 1240 1186   -24 B2   1210 renumbered, B1 and B2 switched
23 B2 1024 979   -28 B2   1008 renumbered, B1 and B2 switched
24 B2 725 694   -37 B2   731 renumbered, B1 and B2 switched
25 B2 529 506   -31 B2   537 renumbered, B1 and B2 switched
26 B2 334 319   -18 B2   337 renumbered, B1 and B2 switched
27 B2 261 250   -26 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9567

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.