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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2917 8 A1 2909  
2 A1 1404 23 A1 1381  
3 A1 702 -31 A1 733  
4 A2 258 60 A2 198  
5 E 2987 32 E 2955  
6 E 1480 29 E 1451  
7 E 1072 73 E 999  
8 E 324 -11 E 335  
9 T1 2986 11 T1 2975  
10 T1 1472 11 T1 1461  
11 T1 952 20 T1 932  
12 T1 310 107 T1 203  
13 T2 2990 31 T2 2959  
14 T2 2912 36 T2 2876  
15 T2 1506 31 T2 1475  
16 T2 1373 1 T2 1372  
17 T2 1248 -8 T2 1256  
18 T2 913 -12 T2 925  
19 T2 392 -26 T2 418  
The calculated vibrational frequencies were scaled by 0.9549

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.