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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2925 16 A1 2909  
2 A1 1416 35 A1 1381  
3 A1 706 -27 A1 733  
4 A2 264 66 A2 198  
5 E 2993 38 E 2955  
6 E 1488 37 E 1451  
7 E 1082 83 E 999  
8 E 331 -4 E 335  
9 T1 2991 16 T1 2975  
10 T1 1480 19 T1 1461  
11 T1 962 30 T1 932  
12 T1 319 116 T1 203  
13 T2 2997 38 T2 2959  
14 T2 2919 43 T2 2876  
15 T2 1516 41 T2 1475  
16 T2 1383 11 T2 1372  
17 T2 1255 -1 T2 1256  
18 T2 919 -6 T2 925  
19 T2 406 -12 T2 418  
The calculated vibrational frequencies were scaled by 0.9546

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.