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

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

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2928 19 A1 2909  
2 A1 1355 -26 A1 1381  
3 A1 719 -14 A1 733  
4 A2 235 37 A2 198  
5 E 3002 47 E 2955  
6 E 1413 -38 E 1451  
7 E 1036 37 E 999  
8 E 320 -15 E 335  
9 T1 3001 26 T1 2975  
10 T1 1405 -56 T1 1461  
11 T1 915 -17 T1 932  
12 T1 298 95 T1 203  
13 T2 3004 45 T2 2959  
14 T2 2921 45 T2 2876  
15 T2 1437 -38 T2 1475  
16 T2 1327 -45 T2 1372  
17 T2 1231 -25 T2 1256  
18 T2 910 -15 T2 925  
19 T2 396 -22 T2 418  
The calculated vibrational frequencies were scaled by 0.9579

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.