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

Compare vibrational frequencies in CCCBDB for C8H8 (cubane)

mPW1PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3026 31 A1g 2995  
2 A1g 994 -8 A1g 1002  
3 A2u 2992 14 A2u 2978  
4 A2u 990 151 A2u 839  
5 Eg 1093 10 Eg 1083  
6 Eg 895 -17 Eg 912  
7 Eu 1141 -10 Eu 1151  
8 Eu 598 -19 Eu 617  
9 T1g 1117 -13 T1g 1130  
10 T1u 3009 31 T1u 2978  
11 T1u 1235 5 T1u 1230  
12 T1u 850 -3 T1u 853  
13 T2g 3002 32 T2g 2970  
14 T2g 1197 15 T2g 1182  
15 T2g 651 -170 T2g 821  
16 T2u 1052 387 T2g 665  
17 T2u 825 -211 T2u 1036  
18 T2u 824 -5 T2u 829  
The calculated vibrational frequencies were scaled by 0.9515

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.