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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3082 -19 A1 3101  
2 A1 3072 5 A1 3067  
3 A1 3051 7 A1 3044  
4 A1 1569 -27 A1 1596  
5 A1 1452 -47 A1 1499  
6 A1 1207 -13 A1 1220  
7 A1 1118 -39 A1 1157  
8 A1 988 -34 A1 1022  
9 A1 962 -46 A1 1008  
10 A1 780 -28 A1 808  
11 A1 493 -26 A1 519  
12 A2 861 -109 A2 970  
13 A2 776 -50 A2 826  
14 A2 382 -23 A2 405  
15 B1 852 -145 B1 997  
16 B1 817 -77 B1 894  
17 B1 708 -46 B1 754  
18 B1 499 -186 B1 685  
19 B1 407 -93 B1 500  
20 B1 220 -22 B1 242  
21 B2 3081 -10 B2 3091  
22 B2 3060 2 B2 3058  
23 B2 1569 -34 B2 1603  
24 B2 1409 -51 B2 1460  
25 B2 1378 55 B2 1323  
26 B2 1255 19 B2 1236  
27 B2 1119 -38 B2 1157  
28 B2 1036 -30 B2 1066  
29 B2 586 -28 B2 614  
30 B2 383 -22 B2 405  
The calculated vibrational frequencies were scaled by 0.9502

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.