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

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

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2922 13 A1 2909  
2 A1 1343 -38 A1 1381  
3 A1 744 11 A1 733  
4 A2 262 64 A2 198  
5 E 3001 46 E 2955  
6 E 1395 -56 E 1451  
7 E 1035 36 E 999  
8 E 328 -7 E 335  
9 T1 3000 25 T1 2975  
10 T1 1385 -76 T1 1461  
11 T1 912 -20 T1 932  
12 T1 324 121 T1 203  
13 T2 3000 41 T2 2959  
14 T2 2918 42 T2 2876  
15 T2 1430 -45 T2 1475  
16 T2 1307 -65 T2 1372  
17 T2 1242 -14 T2 1256  
18 T2 928 3 T2 925  
19 T2 404 -14 T2 418  
The calculated vibrational frequencies were scaled by 0.9885

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.