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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 4 A1 3084  
2 A1 3077 23 A1 3054  
3 A1 3057 26 A1 3031  
4 A1 1587 1 A1 1586  
5 A1 1465 -18 A1 1483  
6 A1 1155 -19 A1 1174  
7 A1 1078 -14 A1 1092  
8 A1 1002 -24 A1 1025  
9 A1 961 -42 A1 1003  
10 A1 682 -24 A1 706  
11 A1 399 -18 A1 417  
12 A2 889 -72 A2 961  
13 A2 799 -33 A2 832  
14 A2 382 -21 A2 403  
15 B1 884 -97 B1 981  
16 B1 840 -62 B1 902  
17 B1 702 -38 B1 741  
18 B1 530 -155 B1 685  
19 B1 439 -28 B1 467  
20 B1 179 -19 B1 198  
21 B2 3085 -13 B2 3098  
22 B2 3065 -2 B2 3067  
23 B2 1583 -15 B2 1598  
24 B2 1427 -21 B2 1448  
25 B2 1287 -39 B2 1326  
26 B2 1230 -41 B2 1271  
27 B2 1129 -28 B2 1157  
28 B2 1056 -12 B2 1068  
29 B2 594 -21 B2 615  
30 B2 283 -12 B2 295  
The calculated vibrational frequencies were scaled by 0.9414

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.