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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2939 30 A1 2909  
2 A1 1429 48 A1 1381  
3 A1 695 -38 A1 733  
4 A2 264 66 A2 198  
5 E 2994 39 E 2955  
6 E 1506 55 E 1451  
7 E 1091 92 E 999  
8 E 333 -2 E 335  
9 T1 2993 18 T1 2975  
10 T1 1498 37 T1 1461  
11 T1 972 40 T1 932  
12 T1 316 113 T1 203  
13 T2 3000 41 T2 2959  
14 T2 2931 55 T2 2876  
15 T2 1531 56 T2 1475  
16 T2 1398 26 T2 1372  
17 T2 1254 -2 T2 1256  
18 T2 907 -18 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9649

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.