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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 -18 A1 3101  
2 A1 3069 2 A1 3067  
3 A1 3048 4 A1 3044  
4 A1 1615 19 A1 1596  
5 A1 1493 -6 A1 1499  
6 A1 1231 11 A1 1220  
7 A1 1148 -9 A1 1157  
8 A1 1010 -12 A1 1022  
9 A1 981 -27 A1 1008  
10 A1 794 -14 A1 808  
11 A1 501 -18 A1 519  
12 A2 879 -91 A2 970  
13 A2 789 -37 A2 826  
14 A2 395 -10 A2 405  
15 B1 872 -125 B1 997  
16 B1 827 -67 B1 894  
17 B1 717 -37 B1 754  
18 B1 548 -137 B1 685  
19 B1 472 -28 B1 500  
20 B1 229 -13 B1 242  
21 B2 3082 -9 B2 3091  
22 B2 3057 -1 B2 3058  
23 B2 1614 11 B2 1603  
24 B2 1448 -12 B2 1460  
25 B2 1290 -33 B2 1323  
26 B2 1251 15 B2 1236  
27 B2 1143 -14 B2 1157  
28 B2 1060 -6 B2 1066  
29 B2 601 -13 B2 614  
30 B2 386 -19 B2 405  
The calculated vibrational frequencies were scaled by 0.9523

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.