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)

B3LYP/6-31+G**

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 1346 1297   -73 A1   1370 renumbered
2 A1 1245 1201   -61 A1   1262 renumbered
3 A1 1141 1100   -54 A1   1155 renumbered
4 A1 766 739   -42 A1   781 renumbered
5 A1 653 629   -36 A1   665 renumbered
6 A1 528 509   -38 A1   547 renumbered
7 A1 372 359   -24 A1   383 renumbered
8 A1 306 295   -23 A1   318 renumbered
9 A1 147 141   -10 A1   151 renumbered
10 A2 1194 1151           
11 A2 551 531   -6 A2   537 renumbered
12 A2 342 329   -18 A2   347 renumbered
13 A2 223 215   -61 A2   276 renumbered
14 A2 18 18           
15 B1 1243 1198   -70 B1   1268 renumbered, B1 and B2 switched
16 B1 1190 1148   -7 B1   1155 renumbered, B1 and B2 switched
17 B1 606 585   -33 B1   618 renumbered, B1 and B2 switched
18 B1 449 433   -28 B1   461 renumbered, B1 and B2 switched
19 B1 212 204   -15 B1   219 renumbered, B1 and B2 switched
20 B1 76 73    B1     renumbered, B1 and B2 switched
21 B2 1324 1276   -74 B2   1350 renumbered, B1 and B2 switched
22 B2 1182 1140   -70 B2   1210 renumbered, B1 and B2 switched
23 B2 995 959   -48 B2   1008 renumbered, B1 and B2 switched
24 B2 714 689   -42 B2   731 renumbered, B1 and B2 switched
25 B2 522 503   -34 B2   537 renumbered, B1 and B2 switched
26 B2 330 318   -19 B2   337 renumbered, B1 and B2 switched
27 B2 266 256   -20 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9642

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.