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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

QCISD(T)/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3084 -17 A1 3101  
2 A1 3070 3 A1 3067  
3 A1 3049 5 A1 3044  
4 A1 1598 2 A1 1596  
5 A1 1484 -15 A1 1499  
6 A1 1225 5 A1 1220  
7 A1 1145 -12 A1 1157  
8 A1 1003 -19 A1 1022  
9 A1 975 -33 A1 1008  
10 A1 789 -19 A1 808  
11 A1 498 -21 A1 519  
12 A2 854 -116 A2 970  
13 A2 774 -52 A2 826  
14 A2 386 -19 A2 405  
15 B1 849 -148 B1 997  
16 B1 807 -87 B1 894  
17 B1 705 -49 B1 754  
18 B1 511 -174 B1 685  
19 B1 459 -41 B1 500  
20 B1 225 -17 B1 242  
21 B2 3083 -8 B2 3091  
22 B2 3058 0 B2 3058  
23 B2 1597 -6 B2 1603  
24 B2 1440 -20 B2 1460  
25 B2 1295 -28 B2 1323  
26 B2 1273 37 B2 1236  
27 B2 1148 -9 B2 1157  
28 B2 1056 -10 B2 1066  
29 B2 597 -17 B2 614  
30 B2 384 -21 B2 405  
The calculated vibrational frequencies were scaled by 0.9593

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.