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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2924 15 A1 2909  
2 A1 1421 40 A1 1381  
3 A1 705 -28 A1 733  
4 A2 236 38 A2 198  
5 E 2988 33 E 2955  
6 E 1481 30 E 1451  
7 E 1077 78 E 999  
8 E 328 -7 E 335  
9 T1 2986 11 T1 2975  
10 T1 1473 12 T1 1461  
11 T1 957 25 T1 932  
12 T1 297 94 T1 203  
13 T2 2994 35 T2 2959  
14 T2 2915 39 T2 2876  
15 T2 1504 29 T2 1475  
16 T2 1389 17 T2 1372  
17 T2 1253 -3 T2 1256  
18 T2 907 -18 T2 925  
19 T2 415 -3 T2 418  
The calculated vibrational frequencies were scaled by 0.962

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.