return to home page

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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 -6 A1 3084  
2 A1 3066 12 A1 3054  
3 A1 3045 14 A1 3031  
4 A1 1589 3 A1 1586  
5 A1 1465 -18 A1 1483  
6 A1 1158 -16 A1 1174  
7 A1 1084 -8 A1 1092  
8 A1 1005 -20 A1 1025  
9 A1 969 -35 A1 1003  
10 A1 689 -17 A1 706  
11 A1 405 -12 A1 417  
12 A2 866 -95 A2 961  
13 A2 788 -44 A2 832  
14 A2 387 -16 A2 403  
15 B1 855 -126 B1 981  
16 B1 823 -79 B1 902  
17 B1 696 -45 B1 741  
18 B1 490 -194 B1 685  
19 B1 436 -31 B1 467  
20 B1 179 -19 B1 198  
21 B2 3075 -23 B2 3098  
22 B2 3054 -13 B2 3067  
23 B2 1585 -13 B2 1598  
24 B2 1427 -21 B2 1448  
25 B2 1290 -36 B2 1326  
26 B2 1226 -44 B2 1271  
27 B2 1127 -30 B2 1157  
28 B2 1058 -10 B2 1068  
29 B2 600 -15 B2 615  
30 B2 284 -10 B2 295  
The calculated vibrational frequencies were scaled by 0.9574

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.