return to home page

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

Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

PBEPBE/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2936 27 A1 2909  
2 A1 1369 -12 A1 1381  
3 A1 714 -19 A1 733  
4 A2 245 47 A2 198  
5 E 3001 46 E 2955  
6 E 1429 -22 E 1451  
7 E 1046 47 E 999  
8 E 324 -11 E 335  
9 T1 3000 25 T1 2975  
10 T1 1422 -39 T1 1461  
11 T1 922 -10 T1 932  
12 T1 306 103 T1 203  
13 T2 3003 44 T2 2959  
14 T2 2929 53 T2 2876  
15 T2 1459 -16 T2 1475  
16 T2 1330 -42 T2 1372  
17 T2 1224 -32 T2 1256  
18 T2 905 -20 T2 925  
19 T2 405 -13 T2 418  
The calculated vibrational frequencies were scaled by 0.9918

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.