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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2922 13 A1 2909  
2 A1 1378 -3 A1 1381  
3 A1 714 -19 A1 733  
4 A2 240 42 A2 198  
5 E 2986 31 E 2955  
6 E 1433 -18 E 1451  
7 E 1051 52 E 999  
8 E 320 -15 E 335  
9 T1 2985 10 T1 2975  
10 T1 1425 -36 T1 1461  
11 T1 925 -7 T1 932  
12 T1 301 98 T1 203  
13 T2 2989 30 T2 2959  
14 T2 2915 39 T2 2876  
15 T2 1461 -14 T2 1475  
16 T2 1342 -30 T2 1372  
17 T2 1237 -19 T2 1256  
18 T2 910 -15 T2 925  
19 T2 401 -17 T2 418  
The calculated vibrational frequencies were scaled by 0.9592

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.