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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 -18 A1 3101  
2 A1 3073 6 A1 3067  
3 A1 3052 8 A1 3044  
4 A1 1571 -25 A1 1596  
5 A1 1452 -47 A1 1499  
6 A1 1207 -13 A1 1220  
7 A1 1117 -40 A1 1157  
8 A1 988 -34 A1 1022  
9 A1 962 -46 A1 1008  
10 A1 781 -27 A1 808  
11 A1 493 -26 A1 519  
12 A2 865 -105 A2 970  
13 A2 779 -47 A2 826  
14 A2 384 -21 A2 405  
15 B1 855 -142 B1 997  
16 B1 820 -74 B1 894  
17 B1 710 -44 B1 754  
18 B1 504 -181 B1 685  
19 B1 416 -84 B1 500  
20 B1 221 -21 B1 242  
21 B2 3081 -10 B2 3091  
22 B2 3060 2 B2 3058  
23 B2 1570 -33 B2 1603  
24 B2 1409 -51 B2 1460  
25 B2 1381 58 B2 1323  
26 B2 1253 17 B2 1236  
27 B2 1118 -39 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 0.9486

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.