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

wB97X-D/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 3062 2902   -7 A1   2909  
2 A1 1498 1420   39 A1   1381  
3 A1 739 701   -32 A1   733  
4 A2 279 264   66 A2   198  
5 E 3132 2969   14 E   2955  
6 E 1566 1484   33 E   1451  
7 E 1141 1082   83 E   999  
8 E 356 337   2 E   335  
9 T1 3131 2967   -8 T1   2975  
10 T1 1558 1477   16 T1   1461  
11 T1 1022 969   37 T1   932  
12 T1 339 321   118 T1   203  
13 T2 3137 2974   15 T2   2959  
14 T2 3055 2896   20 T2   2876  
15 T2 1595 1511   36 T2   1475  
16 T2 1463 1387   15 T2   1372  
17 T2 1323 1254   -2 T2   1256  
18 T2 963 912   -13 T2   925  
19 T2 440 417   -1 T2   418  
The calculated vibrational frequencies were scaled by 0.9478

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.