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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2931 22 A1 2909  
2 A1 1363 -18 A1 1381  
3 A1 718 -15 A1 733  
4 A2 226 28 A2 198  
5 E 3005 50 E 2955  
6 E 1409 -42 E 1451  
7 E 1039 40 E 999  
8 E 321 -14 E 335  
9 T1 3005 30 T1 2975  
10 T1 1401 -60 T1 1461  
11 T1 914 -18 T1 932  
12 T1 297 94 T1 203  
13 T2 3008 49 T2 2959  
14 T2 2924 48 T2 2876  
15 T2 1440 -35 T2 1475  
16 T2 1328 -44 T2 1372  
17 T2 1229 -27 T2 1256  
18 T2 910 -15 T2 925  
19 T2 404 -14 T2 418  
The calculated vibrational frequencies were scaled by 0.965

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.