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

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

B3PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2921 12 A1 2909  
2 A1 1374 -7 A1 1381  
3 A1 710 -23 A1 733  
4 A2 230 32 A2 198  
5 E 2992 37 E 2955  
6 E 1428 -23 E 1451  
7 E 1047 48 E 999  
8 E 318 -17 E 335  
9 T1 2990 15 T1 2975  
10 T1 1420 -41 T1 1461  
11 T1 920 -12 T1 932  
12 T1 298 95 T1 203  
13 T2 2995 36 T2 2959  
14 T2 2914 38 T2 2876  
15 T2 1458 -17 T2 1475  
16 T2 1335 -37 T2 1372  
17 T2 1230 -26 T2 1256  
18 T2 905 -20 T2 925  
19 T2 399 -19 T2 418  
The calculated vibrational frequencies were scaled by 0.9614

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.