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

mPW1PW91/3-21G*

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 3065 2910   1 A1   2909  
2 A1 1483 1408   27 A1   1381  
3 A1 739 702   -31 A1   733  
4 A2 276 262   64 A2   198  
5 E 3136 2978   23 E   2955  
6 E 1559 1481   30 E   1451  
7 E 1134 1077   78 E   999  
8 E 347 330   -5 E   335  
9 T1 3135 2977   2 T1   2975  
10 T1 1551 1473   12 T1   1461  
11 T1 1008 957   25 T1   932  
12 T1 334 317   114 T1   203  
13 T2 3140 2982   23 T2   2959  
14 T2 3058 2904   28 T2   2876  
15 T2 1588 1508   33 T2   1475  
16 T2 1449 1376   4 T2   1372  
17 T2 1315 1249   -7 T2   1256  
18 T2 962 914   -11 T2   925  
19 T2 425 404   -14 T2   418  
The calculated vibrational frequencies were scaled by 0.9496

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.