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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

mPW1PW91/6-31G*

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 1412 1339   -31 A1   1370 renumbered
2 A1 1325 1256   -6 A1   1262 renumbered
3 A1 1195 1133   -22 A1   1155 renumbered
4 A1 792 751   -30 A1   781 renumbered
5 A1 671 637   -28 A1   665 renumbered
6 A1 540 513   -34 A1   547 renumbered
7 A1 378 358   -25 A1   383 renumbered
8 A1 315 298   -20 A1   318 renumbered
9 A1 147 140   -11 A1   151 renumbered
10 A2 1274 1208           
11 A2 565 536   -1 A2   537 renumbered
12 A2 348 330   -17 A2   347 renumbered
13 A2 218 207   -69 A2   276 renumbered
14 A2 18i 17i           
15 B1 1319 1251   -17 B1   1268 renumbered, B1 and B2 switched
16 B1 1264 1199   44 B1   1155 renumbered, B1 and B2 switched
17 B1 625 592   -26 B1   618 renumbered, B1 and B2 switched
18 B1 459 435   -26 B1   461 renumbered, B1 and B2 switched
19 B1 203 193   -26 B1   219 renumbered, B1 and B2 switched
20 B1 73 69    B1     renumbered, B1 and B2 switched
21 B2 1392 1320   -30 B2   1350 renumbered, B1 and B2 switched
22 B2 1259 1194   -16 B2   1210 renumbered, B1 and B2 switched
23 B2 1036 982   -26 B2   1008 renumbered, B1 and B2 switched
24 B2 732 694   -37 B2   731 renumbered, B1 and B2 switched
25 B2 534 506   -31 B2   537 renumbered, B1 and B2 switched
26 B2 337 319   -18 B2   337 renumbered, B1 and B2 switched
27 B2 262 249   -27 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9483

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.