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

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

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2917 8 A1 2909  
2 A1 1381 -0 A1 1381  
3 A1 715 -18 A1 733  
4 A2 239 41 A2 198  
5 E 2983 28 E 2955  
6 E 1441 -10 E 1451  
7 E 1047 48 E 999  
8 E 317 -18 E 335  
9 T1 2982 7 T1 2975  
10 T1 1433 -28 T1 1461  
11 T1 922 -10 T1 932  
12 T1 303 100 T1 203  
13 T2 2985 26 T2 2959  
14 T2 2910 34 T2 2876  
15 T2 1471 -4 T2 1475  
16 T2 1346 -26 T2 1372  
17 T2 1236 -20 T2 1256  
18 T2 910 -15 T2 925  
19 T2 391 -27 T2 418  
The calculated vibrational frequencies were scaled by 0.9586

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.