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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2929 20 A1 2909  
2 A1 1401 20 A1 1381  
3 A1 695 -38 A1 733  
4 A2 233 35 A2 198  
5 E 3004 49 E 2955  
6 E 1461 10 E 1451  
7 E 1060 61 E 999  
8 E 317 -18 E 335  
9 T1 2999 24 T1 2975  
10 T1 1452 -9 T1 1461  
11 T1 938 6 T1 932  
12 T1 292 89 T1 203  
13 T2 3012 53 T2 2959  
14 T2 2920 44 T2 2876  
15 T2 1483 8 T2 1475  
16 T2 1368 -4 T2 1372  
17 T2 1249 -7 T2 1256  
18 T2 908 -17 T2 925  
19 T2 403 -15 T2 418  
The calculated vibrational frequencies were scaled by 0.9684

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.