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

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2919 10 A1 2909  
2 A1 1401 20 A1 1381  
3 A1 697 -36 A1 733  
4 A2 230 32 A2 198  
5 E 2973 18 E 2955  
6 E 1458 7 E 1451  
7 E 1056 57 E 999  
8 E 319 -16 E 335  
9 T1 2972 -3 T1 2975  
10 T1 1452 -9 T1 1461  
11 T1 930 -2 T1 932  
12 T1 298 95 T1 203  
13 T2 2980 21 T2 2959  
14 T2 2908 32 T2 2876  
15 T2 1486 11 T2 1475  
16 T2 1364 -8 T2 1372  
17 T2 1230 -26 T2 1256  
18 T2 899 -26 T2 925  
19 T2 403 -15 T2 418  
The calculated vibrational frequencies were scaled by 0.9694

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.