return to home page

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 3075 -26 A1 3101  
2 A1 3056 -11 A1 3067  
3 A1 3031 -13 A1 3044  
4 A1 1579 -17 A1 1596  
5 A1 1480 -19 A1 1499  
6 A1 1197 -23 A1 1220  
7 A1 1159 2 A1 1157  
8 A1 1009 -13 A1 1022  
9 A1 984 -24 A1 1008  
10 A1 779 -29 A1 808  
11 A1 500 -19 A1 519  
12 A2 860 -110 A2 970  
13 A2 780 -46 A2 826  
14 A2 393 -12 A2 405  
15 B1 854 -143 B1 997  
16 B1 813 -81 B1 894  
17 B1 703 -51 B1 754  
18 B1 525 -160 B1 685  
19 B1 455 -45 B1 500  
20 B1 223 -19 B1 242  
21 B2 3072 -19 B2 3091  
22 B2 3043 -15 B2 3058  
23 B2 1584 -19 B2 1603  
24 B2 1444 -16 B2 1460  
25 B2 1307 -16 B2 1323  
26 B2 1236 -0 B2 1236  
27 B2 1160 3 B2 1157  
28 B2 1059 -7 B2 1066  
29 B2 612 -2 B2 614  
30 B2 369 -36 B2 405  
The calculated vibrational frequencies were scaled by 0.9636

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.