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

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

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2925 16 A1 2909  
2 A1 1392 11 A1 1381  
3 A1 703 -30 A1 733  
4 A2 234 36 A2 198  
5 E 2983 28 E 2955  
6 E 1445 -6 E 1451  
7 E 1055 56 E 999  
8 E 325 -10 E 335  
9 T1 2982 7 T1 2975  
10 T1 1438 -23 T1 1461  
11 T1 932 -0 T1 932  
12 T1 300 97 T1 203  
13 T2 2988 29 T2 2959  
14 T2 2915 39 T2 2876  
15 T2 1472 -3 T2 1475  
16 T2 1355 -17 T2 1372  
17 T2 1231 -25 T2 1256  
18 T2 900 -25 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9642

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.