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

B3LYP/aug-cc-pVDZ

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 3029 2940   31 A1   2909  
2 A1 1428 1386   5 A1   1381  
3 A1 736 714   -19 A1   733  
4 A2 234 227   29 A2   198  
5 E 3089 2998   43 E   2955  
6 E 1472 1429   -22 E   1451  
7 E 1087 1054   55 E   999  
8 E 343 333   -2 E   335  
9 T1 3088 2997   22 T1   2975  
10 T1 1468 1424   -37 T1   1461  
11 T1 959 931   -1 T1   932  
12 T1 313 304   101 T1   203  
13 T2 3094 3003   44 T2   2959  
14 T2 3019 2930   54 T2   2876  
15 T2 1504 1460   -15 T2   1475  
16 T2 1387 1345   -27 T2   1372  
17 T2 1273 1236   -20 T2   1256  
18 T2 936 908   -17 T2   925  
19 T2 434 421   3 T2   418  
The calculated vibrational frequencies were scaled by 0.9704

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.