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

B3PW91/6-31G(2df,p)

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 3038 2921   12 A1   2909  
2 A1 1429 1374   -7 A1   1381  
3 A1 738 710   -23 A1   733  
4 A2 239 230   32 A2   198  
5 E 3112 2992   37 E   2955  
6 E 1485 1428   -23 E   1451  
7 E 1089 1047   48 E   999  
8 E 331 318   -17 E   335  
9 T1 3110 2990   15 T1   2975  
10 T1 1477 1420   -41 T1   1461  
11 T1 957 920   -12 T1   932  
12 T1 310 298   95 T1   203  
13 T2 3115 2995   36 T2   2959  
14 T2 3031 2914   38 T2   2876  
15 T2 1516 1458   -17 T2   1475  
16 T2 1389 1335   -37 T2   1372  
17 T2 1280 1230   -26 T2   1256  
18 T2 941 905   -20 T2   925  
19 T2 415 399   -19 T2   418  
The calculated vibrational frequencies were scaled by 0.9614

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.