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

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

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2911 2 A1 2909  
2 A1 1392 11 A1 1381  
3 A1 710 -23 A1 733  
4 A2 235 37 A2 198  
5 E 2978 23 E 2955  
6 E 1447 -4 E 1451  
7 E 1052 53 E 999  
8 E 319 -16 E 335  
9 T1 2977 2 T1 2975  
10 T1 1439 -22 T1 1461  
11 T1 926 -6 T1 932  
12 T1 301 98 T1 203  
13 T2 2982 23 T2 2959  
14 T2 2903 27 T2 2876  
15 T2 1475 0 T2 1475  
16 T2 1355 -17 T2 1372  
17 T2 1239 -17 T2 1256  
18 T2 909 -16 T2 925  
19 T2 399 -19 T2 418  
The calculated vibrational frequencies were scaled by 0.9483

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.