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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

PBEPBE/cc-pVTZ

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 1291 1282   -88 A1   1370 renumbered
2 A1 1191 1183   -79 A1   1262 renumbered
3 A1 1106 1098   -56 A1   1155 renumbered
4 A1 749 744   -37 A1   781 renumbered
5 A1 638 633   -32 A1   665 renumbered
6 A1 518 514   -33 A1   547 renumbered
7 A1 364 361   -22 A1   383 renumbered
8 A1 297 295   -23 A1   318 renumbered
9 A1 141 140   -11 A1   151 renumbered
10 A2 1143 1135           
11 A2 540 537   -0 A2   537 renumbered
12 A2 333 330   -17 A2   347 renumbered
13 A2 215 213   -63 A2   276 renumbered
14 A2 23 23           
15 B1 1194 1185   -83 B1   1268 renumbered, B1 and B2 switched
16 B1 1139 1131   -24 B1   1155 renumbered, B1 and B2 switched
17 B1 591 587   -31 B1   618 renumbered, B1 and B2 switched
18 B1 440 437   -24 B1   461 renumbered, B1 and B2 switched
19 B1 204 202   -17 B1   219 renumbered, B1 and B2 switched
20 B1 76 75    B1     renumbered, B1 and B2 switched
21 B2 1260 1251   -99 B2   1350 renumbered, B1 and B2 switched
22 B2 1130 1122   -88 B2   1210 renumbered, B1 and B2 switched
23 B2 965 959   -49 B2   1008 renumbered, B1 and B2 switched
24 B2 700 695   -36 B2   731 renumbered, B1 and B2 switched
25 B2 511 508   -29 B2   537 renumbered, B1 and B2 switched
26 B2 320 318   -19 B2   337 renumbered, B1 and B2 switched
27 B2 255 253   -23 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9931

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.