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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2904 -5 A1 2909  
2 A1 1411 30 A1 1381  
3 A1 696 -37 A1 733  
4 A2 228 30 A2 198  
5 E 2978 23 E 2955  
6 E 1478 27 E 1451  
7 E 1067 68 E 999  
8 E 321 -14 E 335  
9 T1 2975 0 T1 2975  
10 T1 1470 9 T1 1461  
11 T1 947 15 T1 932  
12 T1 293 90 T1 203  
13 T2 2986 27 T2 2959  
14 T2 2892 16 T2 2876  
15 T2 1501 26 T2 1475  
16 T2 1379 7 T2 1372  
17 T2 1249 -7 T2 1256  
18 T2 909 -16 T2 925  
19 T2 408 -10 T2 418  
The calculated vibrational frequencies were scaled by 0.9745

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.