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

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

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 41 A1 2909  
2 A1 1433 52 A1 1381  
3 A1 689 -44 A1 733  
4 A2 272 74 A2 198  
5 E 3003 48 E 2955  
6 E 1517 66 E 1451  
7 E 1094 95 E 999  
8 E 333 -2 E 335  
9 T1 3002 27 T1 2975  
10 T1 1509 48 T1 1461  
11 T1 975 43 T1 932  
12 T1 322 119 T1 203  
13 T2 3010 51 T2 2959  
14 T2 2942 66 T2 2876  
15 T2 1542 67 T2 1475  
16 T2 1401 29 T2 1372  
17 T2 1248 -9 T2 1256  
18 T2 899 -26 T2 925  
19 T2 411 -7 T2 418  
The calculated vibrational frequencies were scaled by 0.9935

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.