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

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

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2921 12 A1 2909  
2 A1 1344 -37 A1 1381  
3 A1 743 10 A1 733  
4 A2 259 61 A2 198  
5 E 3000 45 E 2955  
6 E 1397 -54 E 1451  
7 E 1032 33 E 999  
8 E 330 -5 E 335  
9 T1 2999 24 T1 2975  
10 T1 1387 -74 T1 1461  
11 T1 910 -22 T1 932  
12 T1 325 122 T1 203  
13 T2 3000 41 T2 2959  
14 T2 2917 41 T2 2876  
15 T2 1433 -42 T2 1475  
16 T2 1307 -65 T2 1372  
17 T2 1239 -17 T2 1256  
18 T2 926 1 T2 925  
19 T2 406 -12 T2 418  
The calculated vibrational frequencies were scaled by 0.9877

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.