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

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

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2925 16 A1 2909  
2 A1 1389 8 A1 1381  
3 A1 704 -29 A1 733  
4 A2 224 26 A2 198  
5 E 2984 29 E 2955  
6 E 1440 -11 E 1451  
7 E 1057 58 E 999  
8 E 320 -15 E 335  
9 T1 2983 8 T1 2975  
10 T1 1433 -28 T1 1461  
11 T1 930 -2 T1 932  
12 T1 293 90 T1 203  
13 T2 2989 30 T2 2959  
14 T2 2916 40 T2 2876  
15 T2 1468 -7 T2 1475  
16 T2 1350 -22 T2 1372  
17 T2 1232 -24 T2 1256  
18 T2 900 -25 T2 925  
19 T2 404 -14 T2 418  
The calculated vibrational frequencies were scaled by 0.965

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.