return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

AM1

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 1532 1461   91 A1   1370 renumbered
2 A1 1425 1358   96 A1   1262 renumbered
3 A1 1325 1264   109 A1   1155 renumbered
4 A1 796 759   -22 A1   781 renumbered
5 A1 615 586   -79 A1   665 renumbered
6 A1 478 455   -92 A1   547 renumbered
7 A1 360 343   -40 A1   383 renumbered
8 A1 309 295   -23 A1   318 renumbered
9 A1 120 114   -37 A1   151 renumbered
10 A2 1514 1444           
11 A2 504 481   -56 A2   537 renumbered
12 A2 326 311   -36 A2   347 renumbered
13 A2 229 219   -57 A2   276 renumbered
14 A2 11i 10i           
15 B1 1535 1464   196 B1   1268 renumbered, B1 and B2 switched
16 B1 1514 1443   289 B1   1155 renumbered, B1 and B2 switched
17 B1 607 579   -39 B1   618 renumbered, B1 and B2 switched
18 B1 403 384   -77 B1   461 renumbered, B1 and B2 switched
19 B1 200 191   -28 B1   219 renumbered, B1 and B2 switched
20 B1 26 25    B1     renumbered, B1 and B2 switched
21 B2 1503 1433   83 B2   1350 renumbered, B1 and B2 switched
22 B2 1296 1236   26 B2   1210 renumbered, B1 and B2 switched
23 B2 1030 982   -26 B2   1008 renumbered, B1 and B2 switched
24 B2 668 637   -94 B2   731 renumbered, B1 and B2 switched
25 B2 469 448   -89 B2   537 renumbered, B1 and B2 switched
26 B2 337 321   -16 B2   337 renumbered, B1 and B2 switched
27 B2 265 253   -23 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.