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

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

PBEPBE/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2934 25 A1 2909  
2 A1 1386 5 A1 1381  
3 A1 717 -16 A1 733  
4 A2 252 54 A2 198  
5 E 2997 42 E 2955  
6 E 1447 -4 E 1451  
7 E 1054 55 E 999  
8 E 328 -7 E 335  
9 T1 2996 21 T1 2975  
10 T1 1439 -22 T1 1461  
11 T1 931 -1 T1 932  
12 T1 317 114 T1 203  
13 T2 3001 42 T2 2959  
14 T2 2926 50 T2 2876  
15 T2 1478 3 T2 1475  
16 T2 1346 -26 T2 1372  
17 T2 1232 -24 T2 1256  
18 T2 911 -14 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9896

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.