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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2923 14 A1 2909  
2 A1 1391 10 A1 1381  
3 A1 705 -28 A1 733  
4 A2 234 36 A2 198  
5 E 2976 21 E 2955  
6 E 1446 -5 E 1451  
7 E 1056 57 E 999  
8 E 326 -9 E 335  
9 T1 2975 0 T1 2975  
10 T1 1439 -22 T1 1461  
11 T1 934 2 T1 932  
12 T1 299 96 T1 203  
13 T2 2982 23 T2 2959  
14 T2 2914 38 T2 2876  
15 T2 1473 -2 T2 1475  
16 T2 1354 -18 T2 1372  
17 T2 1233 -23 T2 1256  
18 T2 900 -25 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9668

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.