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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

PBEPBE/6-311G**

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 1295 1283   -87 A1   1370 renumbered
2 A1 1198 1187   -75 A1   1262 renumbered
3 A1 1104 1094   -61 A1   1155 renumbered
4 A1 746 739   -42 A1   781 renumbered
5 A1 636 630   -35 A1   665 renumbered
6 A1 517 512   -35 A1   547 renumbered
7 A1 363 360   -23 A1   383 renumbered
8 A1 299 296   -22 A1   318 renumbered
9 A1 143 142   -9 A1   151 renumbered
10 A2 1145 1135           
11 A2 539 534   -3 A2   537 renumbered
12 A2 332 329   -18 A2   347 renumbered
13 A2 213 211   -65 A2   276 renumbered
14 A2 14i 14i           
15 B1 1196 1186   -82 B1   1268 renumbered, B1 and B2 switched
16 B1 1135 1125   -30 B1   1155 renumbered, B1 and B2 switched
17 B1 589 584   -34 B1   618 renumbered, B1 and B2 switched
18 B1 439 435   -26 B1   461 renumbered, B1 and B2 switched
19 B1 200 199   -20 B1   219 renumbered, B1 and B2 switched
20 B1 70 69    B1     renumbered, B1 and B2 switched
21 B2 1270 1259   -91 B2   1350 renumbered, B1 and B2 switched
22 B2 1132 1122   -88 B2   1210 renumbered, B1 and B2 switched
23 B2 965 956   -51 B2   1008 renumbered, B1 and B2 switched
24 B2 698 691   -40 B2   731 renumbered, B1 and B2 switched
25 B2 511 506   -31 B2   537 renumbered, B1 and B2 switched
26 B2 321 318   -19 B2   337 renumbered, B1 and B2 switched
27 B2 254 252   -24 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9909

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.