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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 3072 -29 A1 3101  
2 A1 3063 -4 A1 3067  
3 A1 3043 -1 A1 3044  
4 A1 1573 -23 A1 1596  
5 A1 1458 -41 A1 1499  
6 A1 1207 -13 A1 1220  
7 A1 1126 -31 A1 1157  
8 A1 991 -31 A1 1022  
9 A1 965 -43 A1 1008  
10 A1 781 -27 A1 808  
11 A1 494 -25 A1 519  
12 A2 834 -136 A2 970  
13 A2 769 -57 A2 826  
14 A2 386 -19 A2 405  
15 B1 824 -173 B1 997  
16 B1 806 -88 B1 894  
17 B1 707 -47 B1 754  
18 B1 510 -175 B1 685  
19 B1 425 -75 B1 500  
20 B1 222 -20 B1 242  
21 B2 3070 -21 B2 3091  
22 B2 3051 -7 B2 3058  
23 B2 1572 -31 B2 1603  
24 B2 1415 -45 B2 1460  
25 B2 1382 59 B2 1323  
26 B2 1262 26 B2 1236  
27 B2 1130 -27 B2 1157  
28 B2 1041 -25 B2 1066  
29 B2 589 -25 B2 614  
30 B2 383 -22 B2 405  
The calculated vibrational frequencies were scaled by 0.9471

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.