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

B3LYP/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3040 2924   15 A1   2909  
2 A1 1477 1421   40 A1   1381  
3 A1 732 705   -28 A1   733  
4 A2 245 236   38 A2   198  
5 E 3106 2988   33 E   2955  
6 E 1540 1481   30 E   1451  
7 E 1120 1077   78 E   999  
8 E 340 328   -7 E   335  
9 T1 3104 2986   11 T1   2975  
10 T1 1532 1473   12 T1   1461  
11 T1 995 957   25 T1   932  
12 T1 308 297   94 T1   203  
13 T2 3112 2994   35 T2   2959  
14 T2 3030 2915   39 T2   2876  
15 T2 1563 1504   29 T2   1475  
16 T2 1444 1389   17 T2   1372  
17 T2 1302 1253   -3 T2   1256  
18 T2 942 907   -18 T2   925  
19 T2 432 415   -3 T2   418  
The calculated vibrational frequencies were scaled by 0.962

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.