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

M06-2X/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 3111 2947   38 A1   2909  
2 A1 1503 1424   43 A1   1381  
3 A1 744 705   -28 A1   733  
4 A2 356 337   139 A2   198  
5 E 3179 3011   56 E   2955  
6 E 1574 1491   40 E   1451  
7 E 1153 1092   93 E   999  
8 E 361 342   7 E   335  
9 T1 3178 3010   35 T1   2975  
10 T1 1567 1484   23 T1   1461  
11 T1 1039 984   52 T1   932  
12 T1 404 383   180 T1   203  
13 T2 3183 3015   56 T2   2959  
14 T2 3105 2942   66 T2   2876  
15 T2 1601 1516   41 T2   1475  
16 T2 1470 1392   20 T2   1372  
17 T2 1329 1259   3 T2   1256  
18 T2 980 928   3 T2   925  
19 T2 444 420   2 T2   418  
The calculated vibrational frequencies were scaled by 0.9472

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.