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

LSDA/cc-pVTZ

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 2956 2923   14 A1   2909  
2 A1 1358 1344   -37 A1   1381  
3 A1 753 745   12 A1   733  
4 A2 265 262   64 A2   198  
5 E 3036 3003   48 E   2955  
6 E 1411 1396   -55 E   1451  
7 E 1047 1036   37 E   999  
8 E 332 328   -7 E   335  
9 T1 3035 3002   27 T1   2975  
10 T1 1401 1386   -75 T1   1461  
11 T1 922 912   -20 T1   932  
12 T1 328 324   121 T1   203  
13 T2 3035 3002   43 T2   2959  
14 T2 2952 2920   44 T2   2876  
15 T2 1446 1431   -44 T2   1475  
16 T2 1322 1307   -65 T2   1372  
17 T2 1256 1242   -14 T2   1256  
18 T2 939 929   4 T2   925  
19 T2 409 405   -13 T2   418  
The calculated vibrational frequencies were scaled by 0.9891

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.