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

LSDA/6-31G**

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 2974 2919   10 A1   2909  
2 A1 1375 1349   -32 A1   1381  
3 A1 753 739   6 A1   733  
4 A2 262 257   59 A2   198  
5 E 3061 3004   49 E   2955  
6 E 1432 1405   -46 E   1451  
7 E 1051 1032   33 E   999  
8 E 331 325   -10 E   335  
9 T1 3061 3003   28 T1   2975  
10 T1 1421 1394   -67 T1   1461  
11 T1 925 907   -25 T1   932  
12 T1 329 323   120 T1   203  
13 T2 3061 3004   45 T2   2959  
14 T2 2971 2915   39 T2   2876  
15 T2 1468 1440   -35 T2   1475  
16 T2 1340 1315   -57 T2   1372  
17 T2 1262 1239   -17 T2   1256  
18 T2 941 924   -1 T2   925  
19 T2 409 401   -17 T2   418  
The calculated vibrational frequencies were scaled by 0.9813

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.