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

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

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2939 30 A1 2909  
2 A1 1371 -10 A1 1381  
3 A1 716 -17 A1 733  
4 A2 239 41 A2 198  
5 E 3012 57 E 2955  
6 E 1427 -24 E 1451  
7 E 1048 49 E 999  
8 E 321 -14 E 335  
9 T1 3011 36 T1 2975  
10 T1 1419 -42 T1 1461  
11 T1 920 -12 T1 932  
12 T1 305 102 T1 203  
13 T2 3014 55 T2 2959  
14 T2 2933 57 T2 2876  
15 T2 1458 -17 T2 1475  
16 T2 1330 -42 T2 1372  
17 T2 1227 -29 T2 1256  
18 T2 909 -16 T2 925  
19 T2 402 -16 T2 418  
The calculated vibrational frequencies were scaled by 0.9897

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.