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Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

mPW1PW91/3-21G*

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 1364 1295   -75 A1   1370 renumbered
2 A1 1352 1284   22 A1   1262 renumbered
3 A1 1191 1131   -23 A1   1155 renumbered
4 A1 754 716   -65 A1   781 renumbered
5 A1 653 621   -44 A1   665 renumbered
6 A1 518 492   -55 A1   547 renumbered
7 A1 363 345   -38 A1   383 renumbered
8 A1 316 300   -18 A1   318 renumbered
9 A1 151 144   -7 A1   151 renumbered
10 A2 1292 1226           
11 A2 544 516   -21 A2   537 renumbered
12 A2 330 313   -34 A2   347 renumbered
13 A2 210 200   -76 A2   276 renumbered
14 A2 29i 28i           
15 B1 1335 1268   -0 B1   1268 renumbered, B1 and B2 switched
16 B1 1237 1175   20 B1   1155 renumbered, B1 and B2 switched
17 B1 604 573   -45 B1   618 renumbered, B1 and B2 switched
18 B1 439 417   -44 B1   461 renumbered, B1 and B2 switched
19 B1 202 191   -28 B1   219 renumbered, B1 and B2 switched
20 B1 82 78    B1     renumbered, B1 and B2 switched
21 B2 1348 1280   -70 B2   1350 renumbered, B1 and B2 switched
22 B2 1267 1203   -7 B2   1210 renumbered, B1 and B2 switched
23 B2 1019 968   -40 B2   1008 renumbered, B1 and B2 switched
24 B2 690 655   -76 B2   731 renumbered, B1 and B2 switched
25 B2 509 483   -54 B2   537 renumbered, B1 and B2 switched
26 B2 331 314   -23 B2   337 renumbered, B1 and B2 switched
27 B2 255 242   -34 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9496

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.