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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C8H8 (cubane)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2995 A1g 2995  
2   -1002 A1g 1002  
3   -2978 A2u 2978  
4   -839 A2u 839  
5   -1083 Eg 1083  
6   -912 Eg 912  
7   -1151 Eu 1151  
8   -617 Eu 617  
9   -1130 T1g 1130  
10   -2978 T1u 2978  
11   -1230 T1u 1230  
12   -853 T1u 853  
13   -2970 T2g 2970  
14   -1182 T2g 1182  
15   -821 T2g 821  
16   -665 T2g 665  
17   -1036 T2u 1036  
18   -829 T2u 829  
The calculated vibrational frequencies were scaled by 0.936

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.