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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3081 -20 A1 3101  
2 A1 3070 3 A1 3067  
3 A1 3050 6 A1 3044  
4 A1 1575 -21 A1 1596  
5 A1 1460 -39 A1 1499  
6 A1 1207 -13 A1 1220  
7 A1 1124 -33 A1 1157  
8 A1 989 -33 A1 1022  
9 A1 961 -47 A1 1008  
10 A1 778 -30 A1 808  
11 A1 490 -29 A1 519  
12 A2 860 -110 A2 970  
13 A2 776 -50 A2 826  
14 A2 383 -22 A2 405  
15 B1 859 -138 B1 997  
16 B1 814 -80 B1 894  
17 B1 704 -50 B1 754  
18 B1 498 -187 B1 685  
19 B1 448 -52 B1 500  
20 B1 222 -20 B1 242  
21 B2 3080 -11 B2 3091  
22 B2 3058 0 B2 3058  
23 B2 1574 -29 B2 1603  
24 B2 1417 -43 B2 1460  
25 B2 1376 53 B2 1323  
26 B2 1260 24 B2 1236  
27 B2 1128 -29 B2 1157  
28 B2 1039 -27 B2 1066  
29 B2 585 -29 B2 614  
30 B2 378 -27 B2 405  
The calculated vibrational frequencies were scaled by 0.9344

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.