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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2930 21 A1 2909  
2 A1 1389 8 A1 1381  
3 A1 699 -34 A1 733  
4 A2 237 39 A2 198  
5 E 2990 35 E 2955  
6 E 1445 -6 E 1451  
7 E 1048 49 E 999  
8 E 316 -19 E 335  
9 T1 2987 12 T1 2975  
10 T1 1437 -24 T1 1461  
11 T1 920 -12 T1 932  
12 T1 299 96 T1 203  
13 T2 2996 37 T2 2959  
14 T2 2922 46 T2 2876  
15 T2 1471 -4 T2 1475  
16 T2 1354 -18 T2 1372  
17 T2 1231 -25 T2 1256  
18 T2 902 -23 T2 925  
19 T2 397 -21 T2 418  
The calculated vibrational frequencies were scaled by 0.9657

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.