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)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 -9 A1 3101  
2 A1 3075 8 A1 3067  
3 A1 3051 7 A1 3044  
4 A1 1556 -40 A1 1596  
5 A1 1466 -33 A1 1499  
6 A1 1189 -31 A1 1220  
7 A1 1157 -0 A1 1157  
8 A1 1005 -17 A1 1022  
9 A1 979 -29 A1 1008  
10 A1 774 -34 A1 808  
11 A1 498 -21 A1 519  
12 A2 828 -142 A2 970  
13 A2 762 -64 A2 826  
14 A2 389 -16 A2 405  
15 B1 826 -171 B1 997  
16 B1 792 -102 B1 894  
17 B1 693 -61 B1 754  
18 B1 457 -228 B1 685  
19 B1 448 -52 B1 500  
20 B1 220 -22 B1 242  
21 B2 3089 -2 B2 3091  
22 B2 3062 4 B2 3058  
23 B2 1565 -38 B2 1603  
24 B2 1433 -27 B2 1460  
25 B2 1321 -2 B2 1323  
26 B2 1300 64 B2 1236  
27 B2 1173 16 B2 1157  
28 B2 1056 -10 B2 1066  
29 B2 609 -5 B2 614  
30 B2 367 -38 B2 405  
The calculated vibrational frequencies were scaled by 0.9568

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.