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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3LYP/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 1311 1261   -109 A1   1370 renumbered
2 A1 1254 1207   -55 A1   1262 renumbered
3 A1 1128 1086   -69 A1   1155 renumbered
4 A1 727 699   -82 A1   781 renumbered
5 A1 630 606   -59 A1   665 renumbered
6 A1 499 480   -67 A1   547 renumbered
7 A1 356 343   -40 A1   383 renumbered
8 A1 308 296   -22 A1   318 renumbered
9 A1 155 149   -2 A1   151 renumbered
10 A2 1192 1147           
11 A2 527 507   -30 A2   537 renumbered
12 A2 328 316   -31 A2   347 renumbered
13 A2 218 209   -67 A2   276 renumbered
14 A2 19 19           
15 B1 1234 1187   -81 B1   1268 renumbered, B1 and B2 switched
16 B1 1177 1132   -22 B1   1155 renumbered, B1 and B2 switched
17 B1 591 569   -49 B1   618 renumbered, B1 and B2 switched
18 B1 429 413   -48 B1   461 renumbered, B1 and B2 switched
19 B1 212 204   -15 B1   219 renumbered, B1 and B2 switched
20 B1 82 79    B1     renumbered, B1 and B2 switched
21 B2 1325 1275   -75 B2   1350 renumbered, B1 and B2 switched
22 B2 1178 1134   -76 B2   1210 renumbered, B1 and B2 switched
23 B2 980 943   -65 B2   1008 renumbered, B1 and B2 switched
24 B2 669 644   -87 B2   731 renumbered, B1 and B2 switched
25 B2 493 475   -62 B2   537 renumbered, B1 and B2 switched
26 B2 327 315   -22 B2   337 renumbered, B1 and B2 switched
27 B2 261 251   -25 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.962

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.