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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 2922 13 A1 2909  
2 A1 1406 25 A1 1381  
3 A1 704 -29 A1 733  
4 A2 258 60 A2 198  
5 E 2993 38 E 2955  
6 E 1483 32 E 1451  
7 E 1074 75 E 999  
8 E 325 -10 E 335  
9 T1 2992 17 T1 2975  
10 T1 1475 14 T1 1461  
11 T1 954 22 T1 932  
12 T1 311 108 T1 203  
13 T2 2995 36 T2 2959  
14 T2 2918 42 T2 2876  
15 T2 1509 34 T2 1475  
16 T2 1375 3 T2 1372  
17 T2 1250 -6 T2 1256  
18 T2 914 -11 T2 925  
19 T2 393 -25 T2 418  
The calculated vibrational frequencies were scaled by 0.9567

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.