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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

HF/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 1563 1276   -94 A1   1370 renumbered
2 A1 1451 1185   -77 A1   1262 renumbered
3 A1 1290 1053   -101 A1   1155 renumbered
4 A1 816 666   -115 A1   781 renumbered
5 A1 662 540   -125 A1   665 renumbered
6 A1 524 428   -119 A1   547 renumbered
7 A1 365 298   -85 A1   383 renumbered
8 A1 305 249   -69 A1   318 renumbered
9 A1 116 95   -56 A1   151 renumbered
10 A2 1519 1240           
11 A2 547 447   -90 A2   537 renumbered
12 A2 341 278   -69 A2   347 renumbered
13 A2 195 159   -117 A2   276 renumbered
14 A2 21i 17i           
15 B1 1570 1282   14 B1   1268 renumbered, B1 and B2 switched
16 B1 1494 1220   66 B1   1155 renumbered, B1 and B2 switched
17 B1 621 507   -111 B1   618 renumbered, B1 and B2 switched
18 B1 441 360   -101 B1   461 renumbered, B1 and B2 switched
19 B1 170 139   -80 B1   219 renumbered, B1 and B2 switched
20 B1 37 30    B1     renumbered, B1 and B2 switched
21 B2 1509 1232   -118 B2   1350 renumbered, B1 and B2 switched
22 B2 1405 1148   -62 B2   1210 renumbered, B1 and B2 switched
23 B2 1079 881   -126 B2   1008 renumbered, B1 and B2 switched
24 B2 710 580   -151 B2   731 renumbered, B1 and B2 switched
25 B2 512 418   -119 B2   537 renumbered, B1 and B2 switched
26 B2 325 265   -72 B2   337 renumbered, B1 and B2 switched
27 B2 239 195   -81 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8165

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.