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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 2921 12 A1 2909  
2 A1 1395 14 A1 1381  
3 A1 703 -30 A1 733  
4 A2 233 35 A2 198  
5 E 2981 26 E 2955  
6 E 1449 -2 E 1451  
7 E 1056 57 E 999  
8 E 322 -13 E 335  
9 T1 2980 5 T1 2975  
10 T1 1442 -19 T1 1461  
11 T1 931 -1 T1 932  
12 T1 299 96 T1 203  
13 T2 2986 27 T2 2959  
14 T2 2912 36 T2 2876  
15 T2 1476 1 T2 1475  
16 T2 1358 -14 T2 1372  
17 T2 1234 -22 T2 1256  
18 T2 900 -25 T2 925  
19 T2 406 -12 T2 418  
The calculated vibrational frequencies were scaled by 0.9608

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.