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

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

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2910 1 A1 2909  
2 A1 1357 -24 A1 1381  
3 A1 744 11 A1 733  
4 A2 262 64 A2 198  
5 E 2986 31 E 2955  
6 E 1410 -41 E 1451  
7 E 1038 39 E 999  
8 E 333 -2 E 335  
9 T1 2985 10 T1 2975  
10 T1 1400 -61 T1 1461  
11 T1 916 -16 T1 932  
12 T1 334 131 T1 203  
13 T2 2987 28 T2 2959  
14 T2 2905 29 T2 2876  
15 T2 1448 -27 T2 1475  
16 T2 1319 -53 T2 1372  
17 T2 1242 -14 T2 1256  
18 T2 929 4 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9837

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.