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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 3089 -12 A1 3101  
2 A1 3076 9 A1 3067  
3 A1 3055 11 A1 3044  
4 A1 1606 10 A1 1596  
5 A1 1484 -15 A1 1499  
6 A1 1227 7 A1 1220  
7 A1 1133 -24 A1 1157  
8 A1 999 -23 A1 1022  
9 A1 972 -36 A1 1008  
10 A1 787 -21 A1 808  
11 A1 496 -23 A1 519  
12 A2 883 -87 A2 970  
13 A2 788 -38 A2 826  
14 A2 387 -18 A2 405  
15 B1 878 -119 B1 997  
16 B1 827 -67 B1 894  
17 B1 711 -43 B1 754  
18 B1 523 -162 B1 685  
19 B1 462 -38 B1 500  
20 B1 226 -16 B1 242  
21 B2 3087 -4 B2 3091  
22 B2 3064 6 B2 3058  
23 B2 1603 -0 B2 1603  
24 B2 1438 -22 B2 1460  
25 B2 1282 -41 B2 1323  
26 B2 1245 9 B2 1236  
27 B2 1127 -30 B2 1157  
28 B2 1048 -18 B2 1066  
29 B2 593 -21 B2 614  
30 B2 382 -23 B2 405  
The calculated vibrational frequencies were scaled by 0.9376

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.