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

B3LYP/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 3045 2924   15 A1   2909  
2 A1 1466 1408   27 A1   1381  
3 A1 732 703   -30 A1   733  
4 A2 243 233   35 A2   198  
5 E 3102 2979   24 E   2955  
6 E 1524 1464   13 E   1451  
7 E 1107 1063   64 E   999  
8 E 335 322   -13 E   335  
9 T1 3101 2978   3 T1   2975  
10 T1 1517 1456   -5 T1   1461  
11 T1 977 938   6 T1   932  
12 T1 311 299   96 T1   203  
13 T2 3108 2984   25 T2   2959  
14 T2 3035 2914   38 T2   2876  
15 T2 1552 1490   15 T2   1475  
16 T2 1428 1371   -1 T2   1372  
17 T2 1292 1241   -15 T2   1256  
18 T2 940 903   -22 T2   925  
19 T2 423 406   -12 T2   418  
The calculated vibrational frequencies were scaled by 0.9603

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.