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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2930 21 A1 2909  
2 A1 1425 44 A1 1381  
3 A1 693 -40 A1 733  
4 A2 263 65 A2 198  
5 E 2985 30 E 2955  
6 E 1501 50 E 1451  
7 E 1088 89 E 999  
8 E 332 -3 E 335  
9 T1 2984 9 T1 2975  
10 T1 1494 33 T1 1461  
11 T1 969 37 T1 932  
12 T1 315 112 T1 203  
13 T2 2991 32 T2 2959  
14 T2 2922 46 T2 2876  
15 T2 1526 51 T2 1475  
16 T2 1394 22 T2 1372  
17 T2 1250 -6 T2 1256  
18 T2 904 -21 T2 925  
19 T2 409 -9 T2 418  
The calculated vibrational frequencies were scaled by 0.962

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.