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

LSDA/6-311G*

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 2958 2910   1 A1   2909  
2 A1 1379 1357   -24 A1   1381  
3 A1 756 744   11 A1   733  
4 A2 267 262   64 A2   198  
5 E 3035 2986   31 E   2955  
6 E 1434 1410   -41 E   1451  
7 E 1056 1038   39 E   999  
8 E 338 333   -2 E   335  
9 T1 3034 2985   10 T1   2975  
10 T1 1423 1400   -61 T1   1461  
11 T1 931 916   -16 T1   932  
12 T1 339 334   131 T1   203  
13 T2 3036 2987   28 T2   2959  
14 T2 2953 2905   29 T2   2876  
15 T2 1472 1448   -27 T2   1475  
16 T2 1340 1319   -53 T2   1372  
17 T2 1262 1242   -14 T2   1256  
18 T2 944 929   4 T2   925  
19 T2 417 410   -8 T2   418  
The calculated vibrational frequencies were scaled by 0.9837

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.