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/6-311G*

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 1351 1306   -64 A1   1370 renumbered
2 A1 1249 1207   -55 A1   1262 renumbered
3 A1 1145 1106   -48 A1   1155 renumbered
4 A1 772 746   -35 A1   781 renumbered
5 A1 659 636   -29 A1   665 renumbered
6 A1 536 518   -29 A1   547 renumbered
7 A1 377 364   -19 A1   383 renumbered
8 A1 310 299   -19 A1   318 renumbered
9 A1 152 147   -4 A1   151 renumbered
10 A2 1196 1156           
11 A2 559 540   3 A2   537 renumbered
12 A2 346 334   -13 A2   347 renumbered
13 A2 223 216   -60 A2   276 renumbered
14 A2 9 9           
15 B1 1246 1204   -64 B1   1268 renumbered, B1 and B2 switched
16 B1 1187 1147   -7 B1   1155 renumbered, B1 and B2 switched
17 B1 611 591   -27 B1   618 renumbered, B1 and B2 switched
18 B1 457 441   -20 B1   461 renumbered, B1 and B2 switched
19 B1 212 205   -14 B1   219 renumbered, B1 and B2 switched
20 B1 76 74    B1     renumbered, B1 and B2 switched
21 B2 1327 1282   -68 B2   1350 renumbered, B1 and B2 switched
22 B2 1183 1143   -67 B2   1210 renumbered, B1 and B2 switched
23 B2 1000 967   -41 B2   1008 renumbered, B1 and B2 switched
24 B2 723 698   -33 B2   731 renumbered, B1 and B2 switched
25 B2 530 512   -25 B2   537 renumbered, B1 and B2 switched
26 B2 332 321   -16 B2   337 renumbered, B1 and B2 switched
27 B2 267 258   -18 B2   276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9663

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.