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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3076 -25 A1 3101  
2 A1 3065 -2 A1 3067  
3 A1 3046 2 A1 3044  
4 A1 1583 -13 A1 1596  
5 A1 1469 -30 A1 1499  
6 A1 1214 -6 A1 1220  
7 A1 1138 -19 A1 1157  
8 A1 999 -23 A1 1022  
9 A1 970 -38 A1 1008  
10 A1 784 -24 A1 808  
11 A1 494 -25 A1 519  
12 A2 842 -128 A2 970  
13 A2 769 -57 A2 826  
14 A2 385 -20 A2 405  
15 B1 841 -156 B1 997  
16 B1 803 -91 B1 894  
17 B1 702 -52 B1 754  
18 B1 491 -194 B1 685  
19 B1 446 -54 B1 500  
20 B1 223 -19 B1 242  
21 B2 3076 -15 B2 3091  
22 B2 3054 -4 B2 3058  
23 B2 1585 -18 B2 1603  
24 B2 1426 -34 B2 1460  
25 B2 1384 61 B2 1323  
26 B2 1270 34 B2 1236  
27 B2 1143 -14 B2 1157  
28 B2 1050 -16 B2 1066  
29 B2 591 -23 B2 614  
30 B2 381 -24 B2 405  
The calculated vibrational frequencies were scaled by 0.943

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.