return to home page

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

Compare vibrational frequencies in CCCBDB for C8H8 (cubane)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3033 38 A1g 2995  
2 A1g 952 -50 A1g 1002  
3 A2u 2990 12 A2u 2978  
4 A2u 920 81 A2u 839  
5 Eg 1075 -8 Eg 1083  
6 Eg 873 -39 Eg 912  
7 Eu 1007 -144 Eu 1151  
8 Eu 465 -152 Eu 617  
9 T1g 1114 -16 T1g 1130  
10 T1u 3009 31 T1u 2978  
11 T1u 1217 -13 T1u 1230  
12 T1u 801 -52 T1u 853  
13 T2g 2999 29 T2g 2970  
14 T2g 1139 -43 T2g 1182  
15 T2g 770 -51 T2g 821  
16 T2g 585 -80 T2g 665  
17 T2u 1018 -18 T2u 1036  
18 T2u 789 -40 T2u 829  
The calculated vibrational frequencies were scaled by 0.9636

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.