return to home page

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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3084 A1 3084  
2   -3054 A1 3054  
3   -3031 A1 3031  
4   -1586 A1 1586  
5   -1483 A1 1483  
6   -1174 A1 1174  
7   -1092 A1 1092  
8   -1025 A1 1025  
9   -1003 A1 1003  
10   -706 A1 706  
11   -417 A1 417  
12   -961 A2 961  
13   -832 A2 832  
14   -403 A2 403  
15   -981 B1 981  
16   -902 B1 902  
17   -741 B1 741  
18   -685 B1 685  
19   -467 B1 467  
20   -198 B1 198  
21   -3098 B2 3098  
22   -3067 B2 3067  
23   -1598 B2 1598  
24   -1448 B2 1448  
25   -1326 B2 1326  
26   -1271 B2 1271  
27   -1157 B2 1157  
28   -1068 B2 1068  
29   -615 B2 615  
30   -295 B2 295  
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.