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

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

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2927 18 A1 2909  
2 A1 1405 24 A1 1381  
3 A1 707 -26 A1 733  
4 A2 239 41 A2 198  
5 E 2977 22 E 2955  
6 E 1461 10 E 1451  
7 E 1064 65 E 999  
8 E 328 -7 E 335  
9 T1 2976 1 T1 2975  
10 T1 1454 -7 T1 1461  
11 T1 941 9 T1 932  
12 T1 305 102 T1 203  
13 T2 2983 24 T2 2959  
14 T2 2917 41 T2 2876  
15 T2 1490 15 T2 1475  
16 T2 1368 -4 T2 1372  
17 T2 1239 -17 T2 1256  
18 T2 904 -21 T2 925  
19 T2 412 -6 T2 418  
The calculated vibrational frequencies were scaled by 0.9663

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.