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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

B3PW91/cc-pVDZ

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 1383 1335   -35 A1   1370 renumbered
2 A1 1284 1239   -23 A1   1262 renumbered
3 A1 1161 1121   -34 A1   1155 renumbered
4 A1 778 751   -30 A1   781 renumbered
5 A1 662 639   -26 A1   665 renumbered
6 A1 539 520   -27 A1   547 renumbered
7 A1 375 362   -21 A1   383 renumbered
8 A1 310 300   -18 A1   318 renumbered
9 A1 144 139   -12 A1   151 renumbered
10 A2 1234 1191           
11 A2 561 541   4 A2   537 renumbered
12 A2 344 332   -15 A2   347 renumbered
13 A2 217 209   -67 A2   276 renumbered
14 A2 13i 12i           
15 B1 1282 1238   -30 B1   1268 renumbered, B1 and B2 switched
16 B1 1220 1177   23 B1   1155 renumbered, B1 and B2 switched
17 B1 615 593   -25 B1   618 renumbered, B1 and B2 switched
18 B1 455 439   -22 B1   461 renumbered, B1 and B2 switched
19 B1 202 195   -24 B1   219 renumbered, B1 and B2 switched
20 B1 71 69    B1     renumbered, B1 and B2 switched
21 B2 1358 1310   -40 B2   1350 renumbered, B1 and B2 switched
22 B2 1220 1177   -33 B2   1210 renumbered, B1 and B2 switched
23 B2 1010 974   -33 B2   1008 renumbered, B1 and B2 switched
24 B2 725 700   -31 B2   731 renumbered, B1 and B2 switched
25 B2 531 513   -24 B2   537 renumbered, B1 and B2 switched
26 B2 332 320   -17 B2   337 renumbered, B1 and B2 switched
27 B2 260 251   -25 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.965

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.