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

LSDA/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 2971 2922   13 A1   2909  
2 A1 1412 1389   8 A1   1381  
3 A1 749 737   4 A1   733  
4 A2 289 284   86 A2   198  
5 E 3054 3004   49 E   2955  
6 E 1488 1464   13 E   1451  
7 E 1089 1071   72 E   999  
8 E 344 338   3 E   335  
9 T1 3053 3003   28 T1   2975  
10 T1 1477 1453   -8 T1   1461  
11 T1 967 952   20 T1   932  
12 T1 346 340   137 T1   203  
13 T2 3056 3006   47 T2   2959  
14 T2 2968 2919   43 T2   2876  
15 T2 1520 1495   20 T2   1475  
16 T2 1378 1356   -16 T2   1372  
17 T2 1284 1263   7 T2   1256  
18 T2 955 939   14 T2   925  
19 T2 417 410   -8 T2   418  
The calculated vibrational frequencies were scaled by 0.9836

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.