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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3108 7 A1 3101  
2 A1 3086 19 A1 3067  
3 A1 3046 2 A1 3044  
4 A1 1542 -54 A1 1596  
5 A1 1437 -62 A1 1499  
6 A1 1154 -66 A1 1220  
7 A1 1115 -42 A1 1157  
8 A1 987 -35 A1 1022  
9 A1 955 -53 A1 1008  
10 A1 744 -64 A1 808  
11 A1 477 -42 A1 519  
12 A2 859 -111 A2 970  
13 A2 790 -36 A2 826  
14 A2 395 -10 A2 405  
15 B1 845 -152 B1 997  
16 B1 826 -68 B1 894  
17 B1 726 -28 B1 754  
18 B1 553 -132 B1 685  
19 B1 451 -49 B1 500  
20 B1 220 -22 B1 242  
21 B2 3105 14 B2 3091  
22 B2 3065 7 B2 3058  
23 B2 1561 -42 B2 1603  
24 B2 1407 -53 B2 1460  
25 B2 1339 16 B2 1323  
26 B2 1284 48 B2 1236  
27 B2 1145 -12 B2 1157  
28 B2 1039 -27 B2 1066  
29 B2 585 -29 B2 614  
30 B2 355 -50 B2 405  
The calculated vibrational frequencies were scaled by 0.9663

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.