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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3102 1 A1 3101  
2 A1 3089 22 A1 3067  
3 A1 3069 25 A1 3044  
4 A1 1593 -3 A1 1596  
5 A1 1476 -23 A1 1499  
6 A1 1196 -24 A1 1220  
7 A1 1135 -22 A1 1157  
8 A1 998 -24 A1 1022  
9 A1 970 -38 A1 1008  
10 A1 780 -28 A1 808  
11 A1 495 -24 A1 519  
12 A2 880 -90 A2 970  
13 A2 780 -46 A2 826  
14 A2 381 -24 A2 405  
15 B1 866 -131 B1 997  
16 B1 822 -72 B1 894  
17 B1 707 -47 B1 754  
18 B1 482 -203 B1 685  
19 B1 434 -66 B1 500  
20 B1 218 -24 B1 242  
21 B2 3100 9 B2 3091  
22 B2 3078 20 B2 3058  
23 B2 1598 -5 B2 1603  
24 B2 1436 -24 B2 1460  
25 B2 1286 -37 B2 1323  
26 B2 1246 10 B2 1236  
27 B2 1129 -28 B2 1157  
28 B2 1049 -17 B2 1066  
29 B2 593 -21 B2 614  
30 B2 381 -24 B2 405  
The calculated vibrational frequencies were scaled by 0.9454

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.