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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3079 -5 A1 3084  
2 A1 3069 15 A1 3054  
3 A1 3049 18 A1 3031  
4 A1 1551 -35 A1 1586  
5 A1 1433 -50 A1 1483  
6 A1 1139 -35 A1 1174  
7 A1 1073 -19 A1 1092  
8 A1 992 -34 A1 1025  
9 A1 954 -49 A1 1003  
10 A1 682 -24 A1 706  
11 A1 401 -15 A1 417  
12 A2 859 -102 A2 961  
13 A2 776 -56 A2 832  
14 A2 374 -29 A2 403  
15 B1 852 -129 B1 981  
16 B1 812 -90 B1 902  
17 B1 682 -58 B1 741  
18 B1 419 -265 B1 685  
19 B1 347 -120 B1 467  
20 B1 174 -24 B1 198  
21 B2 3075 -23 B2 3098  
22 B2 3058 -9 B2 3067  
23 B2 1550 -48 B2 1598  
24 B2 1400 -48 B2 1448  
25 B2 1373 47 B2 1326  
26 B2 1260 -10 B2 1271  
27 B2 1122 -35 B2 1157  
28 B2 1043 -25 B2 1068  
29 B2 587 -28 B2 615  
30 B2 281 -14 B2 295  
The calculated vibrational frequencies were scaled by 0.9502

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.