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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2901 -8 A1 2909  
2 A1 1421 40 A1 1381  
3 A1 692 -41 A1 733  
4 A2 148 -50 A2 198  
5 E 2994 39 E 2955  
6 E 1478 27 E 1451  
7 E 1074 75 E 999  
8 E 317 -18 E 335  
9 T1 2990 15 T1 2975  
10 T1 1469 8 T1 1461  
11 T1 949 17 T1 932  
12 T1 249 46 T1 203  
13 T2 3001 42 T2 2959  
14 T2 2895 19 T2 2876  
15 T2 1497 22 T2 1475  
16 T2 1388 16 T2 1372  
17 T2 1263 7 T2 1256  
18 T2 910 -15 T2 925  
19 T2 404 -14 T2 418  
The calculated vibrational frequencies were scaled by 0.9653

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.