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 C6H8 ((E)-hexa-1,3,5-triene)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3113 28 Ag 3085  
2 Ag 3035 -19 Ag 3054  
3 Ag 3031 -23 Ag 3054  
4 Ag 2983 -6 Ag 2989  
5 Ag 1685 58 Ag 1627  
6 Ag 1619 40 Ag 1579  
7 Ag 1385 -15 Ag 1400  
8 Ag 1258 -30 Ag 1288  
9 Ag 1253 33 Ag 1220  
10 Ag 1128 -64 Ag 1192  
11 Ag 879 -55 Ag 934  
12 Ag 402 -42 Ag 444  
13 Ag 318 -37 Ag 355  
14 Au 1030 17 Au 1013  
15 Au 984 43 Au 941  
16 Au 935 34 Au 901  
17 Au 676 -7 Au 683  
18 Au 224   Au    
19 Au 74 -16 Au 90  
20 Bg 1016 28 Bg 988  
21 Bg 935 7 Bg 928  
22 Bg 858 -14 Bg 872  
23 Bg 574   Bg    
24 Bg 159 -58 Bg 217  
25 Bu 3113 14 Bu 3099  
26 Bu 3032 -13 Bu 3045  
27 Bu 3023 4 Bu 3019  
28 Bu 2981 28 Bu 2953  
29 Bu 1666 37 Bu 1629  
30 Bu 1407 -25 Bu 1432  
31 Bu 1261 -34 Bu 1295  
32 Bu 1207 -48 Bu 1255  
33 Bu 1065 -121 Bu 1186  
34 Bu 906 -57 Bu 963  
35 Bu 487 -103 Bu 590  
36 Bu 134 -36 Bu 170  
The calculated vibrational frequencies were scaled by 0.8165

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.