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

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

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2930 21 A1 2909  
2 A1 1333 -48 A1 1381  
3 A1 748 15 A1 733  
4 A2 251 53 A2 198  
5 E 3016 61 E 2955  
6 E 1378 -73 E 1451  
7 E 1027 28 E 999  
8 E 334 -1 E 335  
9 T1 3014 39 T1 2975  
10 T1 1370 -91 T1 1461  
11 T1 905 -27 T1 932  
12 T1 325 122 T1 203  
13 T2 3015 56 T2 2959  
14 T2 2926 50 T2 2876  
15 T2 1416 -59 T2 1475  
16 T2 1298 -74 T2 1372  
17 T2 1237 -19 T2 1256  
18 T2 928 3 T2 925  
19 T2 414 -4 T2 418  
The calculated vibrational frequencies were scaled by 0.9887

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.