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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2922 13 A1 2909  
2 A1 1389 8 A1 1381  
3 A1 737 4 A1 733  
4 A2 284 86 A2 198  
5 E 3004 49 E 2955  
6 E 1464 13 E 1451  
7 E 1071 72 E 999  
8 E 338 3 E 335  
9 T1 3003 28 T1 2975  
10 T1 1453 -8 T1 1461  
11 T1 952 20 T1 932  
12 T1 340 137 T1 203  
13 T2 3006 47 T2 2959  
14 T2 2919 43 T2 2876  
15 T2 1495 20 T2 1475  
16 T2 1356 -16 T2 1372  
17 T2 1263 7 T2 1256  
18 T2 939 14 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9836

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.