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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2940 31 A1 2909  
2 A1 1386 5 A1 1381  
3 A1 714 -19 A1 733  
4 A2 227 29 A2 198  
5 E 2998 43 E 2955  
6 E 1429 -22 E 1451  
7 E 1054 55 E 999  
8 E 333 -2 E 335  
9 T1 2997 22 T1 2975  
10 T1 1424 -37 T1 1461  
11 T1 931 -1 T1 932  
12 T1 304 101 T1 203  
13 T2 3003 44 T2 2959  
14 T2 2930 54 T2 2876  
15 T2 1460 -15 T2 1475  
16 T2 1345 -27 T2 1372  
17 T2 1236 -20 T2 1256  
18 T2 908 -17 T2 925  
19 T2 421 3 T2 418  
The calculated vibrational frequencies were scaled by 0.9704

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.