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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2934 25 A1 2909  
2 A1 1407 26 A1 1381  
3 A1 715 -18 A1 733  
4 A2 250 52 A2 198  
5 E 3013 58 E 2955  
6 E 1473 22 E 1451  
7 E 1071 72 E 999  
8 E 329 -6 E 335  
9 T1 3011 36 T1 2975  
10 T1 1464 3 T1 1461  
11 T1 951 19 T1 932  
12 T1 309 106 T1 203  
13 T2 3017 58 T2 2959  
14 T2 2927 51 T2 2876  
15 T2 1498 23 T2 1475  
16 T2 1374 2 T2 1372  
17 T2 1250 -6 T2 1256  
18 T2 916 -9 T2 925  
19 T2 414 -4 T2 418  
The calculated vibrational frequencies were scaled by 0.9862

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.