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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2924 15 A1 2909  
2 A1 1408 27 A1 1381  
3 A1 703 -30 A1 733  
4 A2 233 35 A2 198  
5 E 2979 24 E 2955  
6 E 1464 13 E 1451  
7 E 1063 64 E 999  
8 E 322 -13 E 335  
9 T1 2978 3 T1 2975  
10 T1 1456 -5 T1 1461  
11 T1 938 6 T1 932  
12 T1 299 96 T1 203  
13 T2 2984 25 T2 2959  
14 T2 2914 38 T2 2876  
15 T2 1490 15 T2 1475  
16 T2 1371 -1 T2 1372  
17 T2 1241 -15 T2 1256  
18 T2 903 -22 T2 925  
19 T2 406 -12 T2 418  
The calculated vibrational frequencies were scaled by 0.9603

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.