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

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

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2943 34 A1 2909  
2 A1 1398 17 A1 1381  
3 A1 698 -35 A1 733  
4 A2 243 45 A2 198  
5 E 2997 42 E 2955  
6 E 1454 3 E 1451  
7 E 1060 61 E 999  
8 E 327 -8 E 335  
9 T1 2997 22 T1 2975  
10 T1 1448 -13 T1 1461  
11 T1 937 5 T1 932  
12 T1 308 105 T1 203  
13 T2 3003 44 T2 2959  
14 T2 2932 56 T2 2876  
15 T2 1482 7 T2 1475  
16 T2 1359 -13 T2 1372  
17 T2 1224 -32 T2 1256  
18 T2 893 -32 T2 925  
19 T2 414 -4 T2 418  
The calculated vibrational frequencies were scaled by 0.9947

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.