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

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

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2921 12 A1 2909  
2 A1 1392 11 A1 1381  
3 A1 714 -19 A1 733  
4 A2 242 44 A2 198  
5 E 2982 27 E 2955  
6 E 1449 -2 E 1451  
7 E 1056 57 E 999  
8 E 325 -10 E 335  
9 T1 2981 6 T1 2975  
10 T1 1441 -20 T1 1461  
11 T1 931 -1 T1 932  
12 T1 308 105 T1 203  
13 T2 2987 28 T2 2959  
14 T2 2913 37 T2 2876  
15 T2 1479 4 T2 1475  
16 T2 1355 -17 T2 1372  
17 T2 1239 -17 T2 1256  
18 T2 911 -14 T2 925  
19 T2 406 -12 T2 418  
The calculated vibrational frequencies were scaled by 0.9627

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.