return to home page

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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3081 -3 A1 3084  
2 A1 3071 17 A1 3054  
3 A1 3052 21 A1 3031  
4 A1 1559 -27 A1 1586  
5 A1 1442 -41 A1 1483  
6 A1 1146 -28 A1 1174  
7 A1 1069 -23 A1 1092  
8 A1 993 -32 A1 1025  
9 A1 953 -50 A1 1003  
10 A1 678 -28 A1 706  
11 A1 397 -19 A1 417  
12 A2 855 -106 A2 961  
13 A2 778 -54 A2 832  
14 A2 374 -29 A2 403  
15 B1 856 -125 B1 981  
16 B1 814 -88 B1 902  
17 B1 687 -54 B1 741  
18 B1 450 -234 B1 685  
19 B1 427 -40 B1 467  
20 B1 175 -23 B1 198  
21 B2 3077 -21 B2 3098  
22 B2 3060 -7 B2 3067  
23 B2 1557 -41 B2 1598  
24 B2 1409 -39 B2 1448  
25 B2 1371 45 B2 1326  
26 B2 1265 -5 B2 1271  
27 B2 1131 -26 B2 1157  
28 B2 1048 -20 B2 1068  
29 B2 586 -29 B2 615  
30 B2 282 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9365

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.