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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2929 20 A1 2909  
2 A1 1418 37 A1 1381  
3 A1 704 -29 A1 733  
4 A2 265 67 A2 198  
5 E 2996 41 E 2955  
6 E 1492 41 E 1451  
7 E 1084 85 E 999  
8 E 332 -3 E 335  
9 T1 2995 20 T1 2975  
10 T1 1484 23 T1 1461  
11 T1 964 32 T1 932  
12 T1 320 117 T1 203  
13 T2 3000 41 T2 2959  
14 T2 2923 47 T2 2876  
15 T2 1519 44 T2 1475  
16 T2 1385 13 T2 1372  
17 T2 1254 -2 T2 1256  
18 T2 916 -9 T2 925  
19 T2 407 -11 T2 418  
The calculated vibrational frequencies were scaled by 0.9612

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.