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

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

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2835 -74 A1 2909  
2 A1 1364 -17 A1 1381  
3 A1 683 -50 A1 733  
4 A2 268 70 A2 198  
5 E 2903 -52 E 2955  
6 E 1442 -9 E 1451  
7 E 1045 46 E 999  
8 E 323 -12 E 335  
9 T1 2901 -74 T1 2975  
10 T1 1434 -27 T1 1461  
11 T1 930 -2 T1 932  
12 T1 319 116 T1 203  
13 T2 2906 -53 T2 2959  
14 T2 2829 -47 T2 2876  
15 T2 1469 -6 T2 1475  
16 T2 1331 -41 T2 1372  
17 T2 1207 -49 T2 1256  
18 T2 887 -38 T2 925  
19 T2 395 -23 T2 418  
The calculated vibrational frequencies were scaled by 0.9535

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.