return to home page

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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 -15 A1 3084  
2 A1 3060 6 A1 3054  
3 A1 3042 11 A1 3031  
4 A1 1568 -18 A1 1586  
5 A1 1451 -32 A1 1483  
6 A1 1160 -14 A1 1174  
7 A1 1077 -15 A1 1092  
8 A1 1002 -24 A1 1025  
9 A1 963 -41 A1 1003  
10 A1 684 -22 A1 706  
11 A1 401 -16 A1 417  
12 A2 851 -110 A2 961  
13 A2 782 -51 A2 832  
14 A2 382 -21 A2 403  
15 B1 849 -132 B1 981  
16 B1 815 -87 B1 902  
17 B1 693 -47 B1 741  
18 B1 489 -196 B1 685  
19 B1 437 -30 B1 467  
20 B1 178 -20 B1 198  
21 B2 3066 -32 B2 3098  
22 B2 3050 -17 B2 3067  
23 B2 1567 -31 B2 1598  
24 B2 1418 -30 B2 1448  
25 B2 1380 54 B2 1326  
26 B2 1274 4 B2 1271  
27 B2 1147 -10 B2 1157  
28 B2 1058 -10 B2 1068  
29 B2 592 -23 B2 615  
30 B2 285 -10 B2 295  
The calculated vibrational frequencies were scaled by 0.9422

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.