return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3F8 (perfluoropropane)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1271 -99 A1 1370 renumbered
2 A1 1216 -46 A1 1262 renumbered
3 A1 1091 -63 A1 1155 renumbered
4 A1 703 -78 A1 781 renumbered
5 A1 606 -59 A1 665 renumbered
6 A1 479 -68 A1 547 renumbered
7 A1 341 -42 A1 383 renumbered
8 A1 294 -24 A1 318 renumbered
9 A1 139 -12 A1 151 renumbered
10 A2 1161        
11 A2 506 -31 A2 537 renumbered
12 A2 315 -32 A2 347 renumbered
13 A2 206 -70 A2 276 renumbered
14 A2 5        
15 B1 1201 -67 B1 1268 renumbered, B1 and B2 switched
16 B1 1147 -7 B1 1155 renumbered, B1 and B2 switched
17 B1 570 -48 B1 618 renumbered, B1 and B2 switched
18 B1 411 -50 B1 461 renumbered, B1 and B2 switched
19 B1 194 -25 B1 219 renumbered, B1 and B2 switched
20 B1 73   B1   renumbered, B1 and B2 switched
21 B2 1284 -66 B2 1350 renumbered, B1 and B2 switched
22 B2 1146 -64 B2 1210 renumbered, B1 and B2 switched
23 B2 946 -61 B2 1008 renumbered, B1 and B2 switched
24 B2 646 -85 B2 731 renumbered, B1 and B2 switched
25 B2 474 -63 B2 537 renumbered, B1 and B2 switched
26 B2 313 -24 B2 337 renumbered, B1 and B2 switched
27 B2 247 -29 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9466

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.