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

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

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2915 6 A1 2909  
2 A1 1374 -7 A1 1381  
3 A1 713 -20 A1 733  
4 A2 236 38 A2 198  
5 E 2981 26 E 2955  
6 E 1430 -21 E 1451  
7 E 1046 47 E 999  
8 E 321 -14 E 335  
9 T1 2980 5 T1 2975  
10 T1 1422 -39 T1 1461  
11 T1 921 -11 T1 932  
12 T1 301 98 T1 203  
13 T2 2984 25 T2 2959  
14 T2 2908 32 T2 2876  
15 T2 1459 -16 T2 1475  
16 T2 1338 -34 T2 1372  
17 T2 1233 -23 T2 1256  
18 T2 908 -17 T2 925  
19 T2 401 -17 T2 418  
The calculated vibrational frequencies were scaled by 0.9567

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.