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

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

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2919 10 A1 2909  
2 A1 1347 -34 A1 1381  
3 A1 739 6 A1 733  
4 A2 254 56 A2 198  
5 E 3003 48 E 2955  
6 E 1398 -53 E 1451  
7 E 1029 30 E 999  
8 E 328 -7 E 335  
9 T1 3002 27 T1 2975  
10 T1 1388 -73 T1 1461  
11 T1 907 -25 T1 932  
12 T1 325 122 T1 203  
13 T2 3003 44 T2 2959  
14 T2 2914 38 T2 2876  
15 T2 1434 -41 T2 1475  
16 T2 1310 -62 T2 1372  
17 T2 1235 -21 T2 1256  
18 T2 923 -2 T2 925  
19 T2 407 -11 T2 418  
The calculated vibrational frequencies were scaled by 0.9839

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.