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

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

mPW1PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2915 6 A1 2909  
2 A1 1381 -0 A1 1381  
3 A1 711 -22 A1 733  
4 A2 237 39 A2 198  
5 E 2988 33 E 2955  
6 E 1435 -16 E 1451  
7 E 1048 49 E 999  
8 E 320 -15 E 335  
9 T1 2987 12 T1 2975  
10 T1 1427 -34 T1 1461  
11 T1 922 -10 T1 932  
12 T1 302 99 T1 203  
13 T2 2991 32 T2 2959  
14 T2 2909 33 T2 2876  
15 T2 1464 -11 T2 1475  
16 T2 1345 -27 T2 1372  
17 T2 1235 -21 T2 1256  
18 T2 908 -17 T2 925  
19 T2 401 -17 T2 418  
The calculated vibrational frequencies were scaled by 0.9515

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.