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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 2943 34 A1 2909  
2 A1 1404 23 A1 1381  
3 A1 699 -34 A1 733  
4 A2 242 44 A2 198  
5 E 3000 45 E 2955  
6 E 1461 10 E 1451  
7 E 1063 64 E 999  
8 E 325 -10 E 335  
9 T1 2999 24 T1 2975  
10 T1 1454 -7 T1 1461  
11 T1 938 6 T1 932  
12 T1 306 103 T1 203  
13 T2 3005 46 T2 2959  
14 T2 2933 57 T2 2876  
15 T2 1489 14 T2 1475  
16 T2 1365 -7 T2 1372  
17 T2 1230 -26 T2 1256  
18 T2 895 -30 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9923

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.