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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 -16 A1 3084  
2 A1 3057 3 A1 3054  
3 A1 3038 7 A1 3031  
4 A1 1591 5 A1 1586  
5 A1 1465 -18 A1 1483  
6 A1 1161 -13 A1 1174  
7 A1 1082 -10 A1 1092  
8 A1 1007 -18 A1 1025  
9 A1 966 -38 A1 1003  
10 A1 687 -19 A1 706  
11 A1 402 -15 A1 417  
12 A2 863 -98 A2 961  
13 A2 789 -43 A2 832  
14 A2 383 -20 A2 403  
15 B1 858 -123 B1 981  
16 B1 823 -79 B1 902  
17 B1 697 -44 B1 741  
18 B1 509 -176 B1 685  
19 B1 438 -29 B1 467  
20 B1 179 -19 B1 198  
21 B2 3065 -33 B2 3098  
22 B2 3046 -21 B2 3067  
23 B2 1586 -12 B2 1598  
24 B2 1428 -20 B2 1448  
25 B2 1285 -41 B2 1326  
26 B2 1228 -42 B2 1271  
27 B2 1135 -22 B2 1157  
28 B2 1061 -7 B2 1068  
29 B2 597 -18 B2 615  
30 B2 285 -10 B2 295  
The calculated vibrational frequencies were scaled by 0.9386

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.