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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 3076 -8 A1 3084  
2 A1 3067 13 A1 3054  
3 A1 3048 17 A1 3031  
4 A1 1559 -27 A1 1586  
5 A1 1442 -41 A1 1483  
6 A1 1145 -29 A1 1174  
7 A1 1069 -23 A1 1092  
8 A1 993 -33 A1 1025  
9 A1 953 -51 A1 1003  
10 A1 678 -28 A1 706  
11 A1 398 -19 A1 417  
12 A2 861 -100 A2 961  
13 A2 783 -49 A2 832  
14 A2 377 -26 A2 403  
15 B1 861 -120 B1 981  
16 B1 820 -82 B1 902  
17 B1 691 -50 B1 741  
18 B1 476 -209 B1 685  
19 B1 432 -35 B1 467  
20 B1 176 -22 B1 198  
21 B2 3073 -25 B2 3098  
22 B2 3056 -11 B2 3067  
23 B2 1556 -42 B2 1598  
24 B2 1408 -40 B2 1448  
25 B2 1370 44 B2 1326  
26 B2 1265 -5 B2 1271  
27 B2 1131 -26 B2 1157  
28 B2 1047 -21 B2 1068  
29 B2 586 -29 B2 615  
30 B2 282 -12 B2 295  
The calculated vibrational frequencies were scaled by 0.9344

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.