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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3071 -30 A1 3101  
2 A1 3059 -8 A1 3067  
3 A1 3038 -6 A1 3044  
4 A1 1606 10 A1 1596  
5 A1 1484 -15 A1 1499  
6 A1 1230 10 A1 1220  
7 A1 1139 -18 A1 1157  
8 A1 1003 -19 A1 1022  
9 A1 975 -33 A1 1008  
10 A1 791 -17 A1 808  
11 A1 498 -21 A1 519  
12 A2 862 -108 A2 970  
13 A2 780 -46 A2 826  
14 A2 389 -16 A2 405  
15 B1 855 -142 B1 997  
16 B1 814 -80 B1 894  
17 B1 709 -45 B1 754  
18 B1 521 -164 B1 685  
19 B1 461 -39 B1 500  
20 B1 227 -15 B1 242  
21 B2 3070 -21 B2 3091  
22 B2 3047 -11 B2 3058  
23 B2 1603 0 B2 1603  
24 B2 1439 -21 B2 1460  
25 B2 1281 -42 B2 1323  
26 B2 1242 6 B2 1236  
27 B2 1134 -23 B2 1157  
28 B2 1053 -13 B2 1066  
29 B2 597 -17 B2 614  
30 B2 385 -20 B2 405  
The calculated vibrational frequencies were scaled by 0.9386

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.