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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3100 -1 A1 3101  
2 A1 3088 21 A1 3067  
3 A1 3068 24 A1 3044  
4 A1 1600 4 A1 1596  
5 A1 1481 -18 A1 1499  
6 A1 1206 -14 A1 1220  
7 A1 1136 -21 A1 1157  
8 A1 1000 -22 A1 1022  
9 A1 974 -34 A1 1008  
10 A1 784 -24 A1 808  
11 A1 496 -23 A1 519  
12 A2 876 -94 A2 970  
13 A2 780 -46 A2 826  
14 A2 380 -25 A2 405  
15 B1 863 -134 B1 997  
16 B1 822 -72 B1 894  
17 B1 707 -47 B1 754  
18 B1 479 -206 B1 685  
19 B1 424 -76 B1 500  
20 B1 218 -24 B1 242  
21 B2 3098 7 B2 3091  
22 B2 3077 19 B2 3058  
23 B2 1604 1 B2 1603  
24 B2 1438 -22 B2 1460  
25 B2 1288 -35 B2 1323  
26 B2 1253 17 B2 1236  
27 B2 1130 -27 B2 1157  
28 B2 1050 -16 B2 1066  
29 B2 594 -20 B2 614  
30 B2 383 -22 B2 405  
The calculated vibrational frequencies were scaled by 0.9423

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.