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

Compare vibrational frequencies in CCCBDB for C6H5Cl (chlorobenzene)

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 -15 A1 3084  
2 A1 3060 6 A1 3054  
3 A1 3041 10 A1 3031  
4 A1 1555 -31 A1 1586  
5 A1 1439 -44 A1 1483  
6 A1 1147 -27 A1 1174  
7 A1 1074 -18 A1 1092  
8 A1 994 -31 A1 1025  
9 A1 957 -46 A1 1003  
10 A1 683 -23 A1 706  
11 A1 402 -15 A1 417  
12 A2 829 -132 A2 961  
13 A2 767 -65 A2 832  
14 A2 377 -26 A2 403  
15 B1 823 -158 B1 981  
16 B1 797 -105 B1 902  
17 B1 680 -61 B1 741  
18 B1 425 -260 B1 685  
19 B1 392 -75 B1 467  
20 B1 175 -23 B1 198  
21 B2 3066 -32 B2 3098  
22 B2 3049 -18 B2 3067  
23 B2 1553 -45 B2 1598  
24 B2 1406 -42 B2 1448  
25 B2 1377 51 B2 1326  
26 B2 1267 -4 B2 1271  
27 B2 1133 -24 B2 1157  
28 B2 1047 -21 B2 1068  
29 B2 589 -26 B2 615  
30 B2 282 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9471

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.