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

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

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2927 18 A1 2909  
2 A1 1360 -21 A1 1381  
3 A1 720 -13 A1 733  
4 A2 226 28 A2 198  
5 E 3003 48 E 2955  
6 E 1406 -45 E 1451  
7 E 1037 38 E 999  
8 E 320 -15 E 335  
9 T1 3002 27 T1 2975  
10 T1 1398 -63 T1 1461  
11 T1 912 -20 T1 932  
12 T1 296 93 T1 203  
13 T2 3006 47 T2 2959  
14 T2 2920 44 T2 2876  
15 T2 1437 -38 T2 1475  
16 T2 1326 -46 T2 1372  
17 T2 1230 -26 T2 1256  
18 T2 911 -14 T2 925  
19 T2 402 -16 T2 418  
The calculated vibrational frequencies were scaled by 0.9583

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.