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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3100 16 A1 3084  
2 A1 3081 27 A1 3054  
3 A1 3042 11 A1 3031  
4 A1 1533 -53 A1 1586  
5 A1 1430 -53 A1 1483  
6 A1 1162 -12 A1 1174  
7 A1 1048 -44 A1 1092  
8 A1 981 -44 A1 1025  
9 A1 955 -49 A1 1003  
10 A1 658 -48 A1 706  
11 A1 375 -42 A1 417  
12 A2 856 -105 A2 961  
13 A2 791 -41 A2 832  
14 A2 389 -14 A2 403  
15 B1 846 -135 B1 981  
16 B1 822 -80 B1 902  
17 B1 707 -33 B1 741  
18 B1 565 -120 B1 685  
19 B1 445 -22 B1 467  
20 B1 174 -24 B1 198  
21 B2 3093 -5 B2 3098  
22 B2 3059 -8 B2 3067  
23 B2 1540 -58 B2 1598  
24 B2 1397 -51 B2 1448  
25 B2 1335 9 B2 1326  
26 B2 1288 18 B2 1271  
27 B2 1147 -10 B2 1157  
28 B2 1042 -26 B2 1068  
29 B2 586 -29 B2 615  
30 B2 265 -30 B2 295  
The calculated vibrational frequencies were scaled by 0.9663

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.