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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3064 -20 A1 3084  
2 A1 3048 -6 A1 3054  
3 A1 3025 -6 A1 3031  
4 A1 1569 -17 A1 1586  
5 A1 1471 -12 A1 1483  
6 A1 1183 9 A1 1174  
7 A1 1070 -22 A1 1092  
8 A1 1009 -16 A1 1025  
9 A1 984 -19 A1 1003  
10 A1 677 -29 A1 706  
11 A1 382 -35 A1 417  
12 A2 866 -95 A2 961  
13 A2 796 -36 A2 832  
14 A2 389 -14 A2 403  
15 B1 849 -132 B1 981  
16 B1 832 -70 B1 902  
17 B1 701 -39 B1 741  
18 B1 561 -124 B1 685  
19 B1 445 -22 B1 467  
20 B1 176 -22 B1 198  
21 B2 3060 -38 B2 3098  
22 B2 3035 -32 B2 3067  
23 B2 1574 -24 B2 1598  
24 B2 1435 -13 B2 1448  
25 B2 1316 -10 B2 1326  
26 B2 1230 -40 B2 1271  
27 B2 1160 3 B2 1157  
28 B2 1066 -2 B2 1068  
29 B2 612 -3 B2 615  
30 B2 273 -22 B2 295  
The calculated vibrational frequencies were scaled by 0.9595

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.