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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2895 -14 A1 2909  
2 A1 1418 37 A1 1381  
3 A1 691 -42 A1 733  
4 A2 148 -50 A2 198  
5 E 2989 34 E 2955  
6 E 1475 24 E 1451  
7 E 1072 73 E 999  
8 E 317 -18 E 335  
9 T1 2985 10 T1 2975  
10 T1 1466 5 T1 1461  
11 T1 947 15 T1 932  
12 T1 248 45 T1 203  
13 T2 2995 36 T2 2959  
14 T2 2889 13 T2 2876  
15 T2 1493 18 T2 1475  
16 T2 1386 14 T2 1372  
17 T2 1260 4 T2 1256  
18 T2 908 -17 T2 925  
19 T2 403 -15 T2 418  
The calculated vibrational frequencies were scaled by 0.9631

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.