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

LSDA/6-31+G**

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 2967 2922   13 A1   2909  
2 A1 1369 1349   -32 A1   1381  
3 A1 751 740   7 A1   733  
4 A2 259 255   57 A2   198  
5 E 3052 3006   51 E   2955  
6 E 1421 1400   -51 E   1451  
7 E 1046 1030   31 E   999  
8 E 333 328   -7 E   335  
9 T1 3051 3005   30 T1   2975  
10 T1 1411 1390   -71 T1   1461  
11 T1 922 908   -24 T1   932  
12 T1 330 325   122 T1   203  
13 T2 3052 3006   47 T2   2959  
14 T2 2962 2918   42 T2   2876  
15 T2 1458 1436   -39 T2   1475  
16 T2 1331 1312   -60 T2   1372  
17 T2 1255 1236   -20 T2   1256  
18 T2 938 924   -1 T2   925  
19 T2 413 407   -11 T2   418  
The calculated vibrational frequencies were scaled by 0.985

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.