National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C6H6 (2,4-Hexadiyne)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2886 -28 A1' 2914  
2 A 2347 82 A1' 2265  
3 A 1428 47 A1' 1381  
4 A 1206 -22 A1' 1228  
5 A 517 -37 A1' 554  
6 A 7        
7 A 2885 -29 A2'' 2914  
8 A 2196 33 A2'' 2163  
9 A 1425 46 A2'' 1379  
10 A 897 -44 A2'' 941  
11 A 2966 19 E' 2947  
12 A 1481 9 E' 1472  
13 A 1078 48 E' 1030  
14 A 518 165 E' 353  
15 A 106        
16 A 2966 13 E'' 2953  
17 A 1481 53 E'' 1428  
18 A 1373 346 E'' 1027  
19 A 1040 565 E'' 475  
20 A 258 12 E'' 246  
The calculated vibrational frequencies were scaled by 0.9125

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.