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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3086 2 A1 3084  
2 A1 3072 18 A1 3054  
3 A1 3048 17 A1 3031  
4 A1 1543 -43 A1 1586  
5 A1 1458 -25 A1 1483  
6 A1 1185 11 A1 1174  
7 A1 1061 -31 A1 1092  
8 A1 1002 -23 A1 1025  
9 A1 976 -27 A1 1003  
10 A1 673 -33 A1 706  
11 A1 380 -37 A1 417  
12 A2 837 -124 A2 961  
13 A2 784 -48 A2 832  
14 A2 386 -17 A2 403  
15 B1 828 -153 B1 981  
16 B1 813 -89 B1 902  
17 B1 693 -47 B1 741  
18 B1 505 -180 B1 685  
19 B1 438 -29 B1 467  
20 B1 174 -24 B1 198  
21 B2 3082 -16 B2 3098  
22 B2 3059 -8 B2 3067  
23 B2 1551 -47 B2 1598  
24 B2 1425 -23 B2 1448  
25 B2 1320 -6 B2 1326  
26 B2 1308 37 B2 1271  
27 B2 1176 19 B2 1157  
28 B2 1061 -7 B2 1068  
29 B2 610 -5 B2 615  
30 B2 272 -23 B2 295  
The calculated vibrational frequencies were scaled by 0.9568

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.