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

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

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2936 27 A1 2909  
2 A1 1377 -4 A1 1381  
3 A1 713 -20 A1 733  
4 A2 222 24 A2 198  
5 E 2997 42 E 2955  
6 E 1418 -33 E 1451  
7 E 1048 49 E 999  
8 E 324 -11 E 335  
9 T1 2996 21 T1 2975  
10 T1 1411 -50 T1 1461  
11 T1 924 -8 T1 932  
12 T1 297 94 T1 203  
13 T2 3002 43 T2 2959  
14 T2 2926 50 T2 2876  
15 T2 1448 -27 T2 1475  
16 T2 1340 -32 T2 1372  
17 T2 1231 -25 T2 1256  
18 T2 907 -18 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.97

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.