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 C6H5O (phenoxy radical)

ROHF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2890 -200 A1 3090  
2 A1 2877 -188 A1 3065  
3 A1 2857 -161 A1 3018  
4 A1 1510 -40 A1 1550  
5 A1 1395 -86 A1 1481  
6 A1 1122 -275 A1 1397  
7 A1 1067 -100 A1 1167  
8 A1 950 -88 A1 1038  
9 A1 931 -46 A1 977  
10 A1 769 -44 A1 813  
11 A1 487 -28 A1 515  
12 A2 940        
13 A2 806        
14 A2 374        
15 B1 956 -60 B1 1016  
16 B1 904 6 B1 898  
17 B1 735 -49 B1 784  
18 B1 645 10 B1 635  
19 B1 467 -5 B1 472  
20 B1 220        
21 B2 2887 -187 B2 3074  
22 B2 2869 -185 B2 3054  
23 B2 1511 -4 B2 1515  
24 B2 1372 -69 B2 1441  
25 B2 1234 -84 B2 1318  
26 B2 1137 -129 B2 1266  
27 B2 1029 -111 B2 1140  
28 B2 991 -81 B2 1072  
29 B2 576 -40 B2 616  
30 B2 389 -57 B2 446  
The calculated vibrational frequencies were scaled by 0.8556

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.