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

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2948 39 A1 2909  
2 A1 1358 -23 A1 1381  
3 A1 723 -10 A1 733  
4 A2 237 39 A2 198  
5 E 3025 70 E 2955  
6 E 1404 -47 E 1451  
7 E 1037 38 E 999  
8 E 324 -11 E 335  
9 T1 3024 49 T1 2975  
10 T1 1396 -65 T1 1461  
11 T1 914 -18 T1 932  
12 T1 307 104 T1 203  
13 T2 3027 68 T2 2959  
14 T2 2942 66 T2 2876  
15 T2 1437 -38 T2 1475  
16 T2 1320 -52 T2 1372  
17 T2 1224 -32 T2 1256  
18 T2 912 -13 T2 925  
19 T2 408 -10 T2 418  
The calculated vibrational frequencies were scaled by 0.9942

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.