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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 3079 -5 A1 3084  
2 A1 3070 16 A1 3054  
3 A1 3050 19 A1 3031  
4 A1 1553 -33 A1 1586  
5 A1 1432 -51 A1 1483  
6 A1 1138 -36 A1 1174  
7 A1 1074 -18 A1 1092  
8 A1 993 -33 A1 1025  
9 A1 955 -49 A1 1003  
10 A1 682 -24 A1 706  
11 A1 402 -15 A1 417  
12 A2 865 -96 A2 961  
13 A2 781 -51 A2 832  
14 A2 376 -27 A2 403  
15 B1 856 -125 B1 981  
16 B1 817 -85 B1 902  
17 B1 685 -55 B1 741  
18 B1 424 -261 B1 685  
19 B1 380 -86 B1 467  
20 B1 174 -24 B1 198  
21 B2 3075 -23 B2 3098  
22 B2 3058 -9 B2 3067  
23 B2 1551 -47 B2 1598  
24 B2 1400 -48 B2 1448  
25 B2 1375 49 B2 1326  
26 B2 1259 -11 B2 1271  
27 B2 1121 -36 B2 1157  
28 B2 1043 -25 B2 1068  
29 B2 587 -28 B2 615  
30 B2 281 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9486

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.