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

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

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2938 29 A1 2909  
2 A1 1375 -6 A1 1381  
3 A1 714 -19 A1 733  
4 A2 247 49 A2 198  
5 E 3009 54 E 2955  
6 E 1431 -20 E 1451  
7 E 1046 47 E 999  
8 E 326 -9 E 335  
9 T1 3008 33 T1 2975  
10 T1 1423 -38 T1 1461  
11 T1 923 -9 T1 932  
12 T1 313 110 T1 203  
13 T2 3012 53 T2 2959  
14 T2 2930 54 T2 2876  
15 T2 1462 -13 T2 1475  
16 T2 1335 -37 T2 1372  
17 T2 1225 -31 T2 1256  
18 T2 907 -18 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9886

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.