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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2947 38 A1 2909  
2 A1 1416 35 A1 1381  
3 A1 709 -24 A1 733  
4 A2 278 80 A2 198  
5 E 3018 63 E 2955  
6 E 1498 47 E 1451  
7 E 1086 87 E 999  
8 E 335 -0 E 335  
9 T1 3016 41 T1 2975  
10 T1 1490 29 T1 1461  
11 T1 966 34 T1 932  
12 T1 331 128 T1 203  
13 T2 3022 63 T2 2959  
14 T2 2941 65 T2 2876  
15 T2 1526 51 T2 1475  
16 T2 1382 10 T2 1372  
17 T2 1253 -3 T2 1256  
18 T2 921 -4 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9909

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.