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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3073 -28 A1 3101  
2 A1 3059 -8 A1 3067  
3 A1 3039 -5 A1 3044  
4 A1 1617 21 A1 1596  
5 A1 1492 -7 A1 1499  
6 A1 1235 15 A1 1220  
7 A1 1145 -12 A1 1157  
8 A1 1009 -13 A1 1022  
9 A1 982 -26 A1 1008  
10 A1 795 -13 A1 808  
11 A1 501 -18 A1 519  
12 A2 872 -98 A2 970  
13 A2 786 -40 A2 826  
14 A2 393 -12 A2 405  
15 B1 865 -132 B1 997  
16 B1 823 -71 B1 894  
17 B1 714 -40 B1 754  
18 B1 540 -145 B1 685  
19 B1 469 -31 B1 500  
20 B1 229 -13 B1 242  
21 B2 3071 -20 B2 3091  
22 B2 3047 -11 B2 3058  
23 B2 1614 11 B2 1603  
24 B2 1446 -14 B2 1460  
25 B2 1288 -35 B2 1323  
26 B2 1254 18 B2 1236  
27 B2 1140 -17 B2 1157  
28 B2 1059 -7 B2 1066  
29 B2 600 -14 B2 614  
30 B2 387 -18 B2 405  
The calculated vibrational frequencies were scaled by 0.9465

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.