return to home page

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 3069 -32 A1 3101  
2 A1 3051 -16 A1 3067  
3 A1 3026 -18 A1 3044  
4 A1 1584 -12 A1 1596  
5 A1 1481 -18 A1 1499  
6 A1 1205 -15 A1 1220  
7 A1 1159 2 A1 1157  
8 A1 1010 -12 A1 1022  
9 A1 987 -21 A1 1008  
10 A1 783 -25 A1 808  
11 A1 501 -18 A1 519  
12 A2 852 -118 A2 970  
13 A2 776 -50 A2 826  
14 A2 392 -13 A2 405  
15 B1 846 -151 B1 997  
16 B1 808 -86 B1 894  
17 B1 700 -54 B1 754  
18 B1 515 -170 B1 685  
19 B1 454 -46 B1 500  
20 B1 224 -18 B1 242  
21 B2 3066 -25 B2 3091  
22 B2 3038 -20 B2 3058  
23 B2 1587 -16 B2 1603  
24 B2 1444 -16 B2 1460  
25 B2 1307 -16 B2 1323  
26 B2 1235 -1 B2 1236  
27 B2 1158 1 B2 1157  
28 B2 1060 -6 B2 1066  
29 B2 611 -3 B2 614  
30 B2 371 -34 B2 405  
The calculated vibrational frequencies were scaled by 0.9595

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.