return to home page

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

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

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2913 4 A1 2909  
2 A1 1387 6 A1 1381  
3 A1 715 -18 A1 733  
4 A2 239 41 A2 198  
5 E 2975 20 E 2955  
6 E 1443 -8 E 1451  
7 E 1052 53 E 999  
8 E 323 -12 E 335  
9 T1 2974 -1 T1 2975  
10 T1 1435 -26 T1 1461  
11 T1 927 -5 T1 932  
12 T1 306 103 T1 203  
13 T2 2979 20 T2 2959  
14 T2 2904 28 T2 2876  
15 T2 1474 -1 T2 1475  
16 T2 1350 -22 T2 1372  
17 T2 1238 -18 T2 1256  
18 T2 911 -14 T2 925  
19 T2 403 -15 T2 418  
The calculated vibrational frequencies were scaled by 0.9544

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.