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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2941 32 A1 2909  
2 A1 1397 16 A1 1381  
3 A1 699 -34 A1 733  
4 A2 243 45 A2 198  
5 E 2991 36 E 2955  
6 E 1456 5 E 1451  
7 E 1060 61 E 999  
8 E 329 -6 E 335  
9 T1 2990 15 T1 2975  
10 T1 1449 -12 T1 1461  
11 T1 940 8 T1 932  
12 T1 305 102 T1 203  
13 T2 2996 37 T2 2959  
14 T2 2931 55 T2 2876  
15 T2 1483 8 T2 1475  
16 T2 1358 -14 T2 1372  
17 T2 1225 -31 T2 1256  
18 T2 892 -33 T2 925  
19 T2 414 -4 T2 418  
The calculated vibrational frequencies were scaled by 0.9961

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.