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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 3078 -6 A1 3084  
2 A1 3067 13 A1 3054  
3 A1 3047 16 A1 3031  
4 A1 1601 15 A1 1586  
5 A1 1475 -8 A1 1483  
6 A1 1169 -5 A1 1174  
7 A1 1088 -4 A1 1092  
8 A1 1013 -12 A1 1025  
9 A1 973 -30 A1 1003  
10 A1 690 -16 A1 706  
11 A1 404 -13 A1 417  
12 A2 881 -81 A2 961  
13 A2 799 -33 A2 832  
14 A2 388 -15 A2 403  
15 B1 875 -106 B1 981  
16 B1 837 -65 B1 902  
17 B1 705 -35 B1 741  
18 B1 545 -139 B1 685  
19 B1 445 -22 B1 467  
20 B1 181 -17 B1 198  
21 B2 3076 -22 B2 3098  
22 B2 3056 -11 B2 3067  
23 B2 1597 -1 B2 1598  
24 B2 1437 -11 B2 1448  
25 B2 1295 -31 B2 1326  
26 B2 1240 -30 B2 1271  
27 B2 1145 -12 B2 1157  
28 B2 1069 1 B2 1068  
29 B2 601 -14 B2 615  
30 B2 287 -8 B2 295  
The calculated vibrational frequencies were scaled by 0.9523

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.