National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3071 -30 A1 3101  
2 A1 3054 -13 A1 3067  
3 A1 3030 -14 A1 3044  
4 A1 1546 -50 A1 1596  
5 A1 1456 -43 A1 1499  
6 A1 1181 -39 A1 1220  
7 A1 1149 -8 A1 1157  
8 A1 998 -24 A1 1022  
9 A1 972 -36 A1 1008  
10 A1 769 -39 A1 808  
11 A1 494 -25 A1 519  
12 A2 824 -146 A2 970  
13 A2 758 -68 A2 826  
14 A2 387 -18 A2 405  
15 B1 821 -176 B1 997  
16 B1 787 -107 B1 894  
17 B1 690 -64 B1 754  
18 B1 455 -230 B1 685  
19 B1 445 -55 B1 500  
20 B1 219 -23 B1 242  
21 B2 3068 -23 B2 3091  
22 B2 3041 -17 B2 3058  
23 B2 1555 -48 B2 1603  
24 B2 1423 -37 B2 1460  
25 B2 1312 -11 B2 1323  
26 B2 1291 55 B2 1236  
27 B2 1165 8 B2 1157  
28 B2 1049 -17 B2 1066  
29 B2 605 -9 B2 614  
30 B2 364 -41 B2 405  
The calculated vibrational frequencies were scaled by 0.9501

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.