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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3085 1 A1 3084  
2 A1 3076 22 A1 3054  
3 A1 3058 27 A1 3031  
4 A1 1556 -30 A1 1586  
5 A1 1441 -42 A1 1483  
6 A1 1147 -27 A1 1174  
7 A1 1070 -22 A1 1092  
8 A1 992 -33 A1 1025  
9 A1 957 -46 A1 1003  
10 A1 680 -26 A1 706  
11 A1 399 -18 A1 417  
12 A2 855 -106 A2 961  
13 A2 776 -57 A2 832  
14 A2 364 -39 A2 403  
15 B1 844 -137 B1 981  
16 B1 807 -95 B1 902  
17 B1 682 -59 B1 741  
18 B1 405 -280 B1 685  
19 B1 296 -171 B1 467  
20 B1 166 -32 B1 198  
21 B2 3082 -16 B2 3098  
22 B2 3065 -2 B2 3067  
23 B2 1553 -45 B2 1598  
24 B2 1407 -41 B2 1448  
25 B2 1376 50 B2 1326  
26 B2 1269 -1 B2 1271  
27 B2 1131 -26 B2 1157  
28 B2 1047 -21 B2 1068  
29 B2 587 -28 B2 615  
30 B2 282 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9392

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.