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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

MP2/6-31G

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 1320 1263   -107 A1   1370 renumbered
2 A1 1254 1200   -62 A1   1262 renumbered
3 A1 1120 1071   -83 A1   1155 renumbered
4 A1 716 685   -96 A1   781 renumbered
5 A1 625 598   -67 A1   665 renumbered
6 A1 494 472   -75 A1   547 renumbered
7 A1 356 340   -43 A1   383 renumbered
8 A1 310 296   -22 A1   318 renumbered
9 A1 153 146   -5 A1   151 renumbered
10 A2 1194 1142           
11 A2 526 503   -34 A2   537 renumbered
12 A2 330 316   -31 A2   347 renumbered
13 A2 220 211   -65 A2   276 renumbered
14 A2 21 20           
15 B1 1233 1180   -88 B1   1268 renumbered, B1 and B2 switched
16 B1 1176 1125   -30 B1   1155 renumbered, B1 and B2 switched
17 B1 592 567   -51 B1   618 renumbered, B1 and B2 switched
18 B1 428 410   -51 B1   461 renumbered, B1 and B2 switched
19 B1 213 204   -15 B1   219 renumbered, B1 and B2 switched
20 B1 87 83    B1     renumbered, B1 and B2 switched
21 B2 1355 1297   -53 B2   1350 renumbered, B1 and B2 switched
22 B2 1179 1128   -82 B2   1210 renumbered, B1 and B2 switched
23 B2 975 933   -74 B2   1008 renumbered, B1 and B2 switched
24 B2 662 633   -98 B2   731 renumbered, B1 and B2 switched
25 B2 490 469   -68 B2   537 renumbered, B1 and B2 switched
26 B2 330 316   -21 B2   337 renumbered, B1 and B2 switched
27 B2 264 252   -24 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9568

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.