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

PBEPBE/6-311G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2934 25 A1 2909  
2 A1 1386 5 A1 1381  
3 A1 717 -16 A1 733  
4 A2 252 54 A2 198  
5 E 2997 42 E 2955  
6 E 1447 -4 E 1451  
7 E 1054 55 E 999  
8 E 328 -7 E 335  
9 T1 2996 21 T1 2975  
10 T1 1439 -22 T1 1461  
11 T1 931 -1 T1 932  
12 T1 317 114 T1 203  
13 T2 3001 42 T2 2959  
14 T2 2926 50 T2 2876  
15 T2 1478 3 T2 1475  
16 T2 1346 -26 T2 1372  
17 T2 1232 -24 T2 1256  
18 T2 911 -14 T2 925  
19 T2 410 -8 T2 418  
The calculated vibrational frequencies were scaled by 0.9896

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.