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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2941 32 A1 2909  
2 A1 1427 46 A1 1381  
3 A1 699 -34 A1 733  
4 A2 245 47 A2 198  
5 E 3002 47 E 2955  
6 E 1492 41 E 1451  
7 E 1082 83 E 999  
8 E 329 -6 E 335  
9 T1 3001 26 T1 2975  
10 T1 1484 23 T1 1461  
11 T1 962 30 T1 932  
12 T1 303 100 T1 203  
13 T2 3009 50 T2 2959  
14 T2 2931 55 T2 2876  
15 T2 1515 40 T2 1475  
16 T2 1394 22 T2 1372  
17 T2 1246 -10 T2 1256  
18 T2 898 -27 T2 925  
19 T2 418 -0 T2 418  
The calculated vibrational frequencies were scaled by 0.9924

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.