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

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3139 54 Ag 3085  
2 Ag 3053 -1 Ag 3054  
3 Ag 3036 -18 Ag 3054  
4 Ag 3027 38 Ag 2989  
5 Ag 1629 2 Ag 1627  
6 Ag 1581 2 Ag 1579  
7 Ag 1387 -13 Ag 1400  
8 Ag 1280 -8 Ag 1288  
9 Ag 1267 47 Ag 1220  
10 Ag 1188 -4 Ag 1192  
11 Ag 913 -21 Ag 934  
12 Ag 430 -14 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1013 0 Au 1013  
15 Au 918 -23 Au 941  
16 Au 858 -43 Au 901  
17 Au 677 -6 Au 683  
18 Au 247   Au    
19 Au 98 8 Au 90  
20 Bg 977 -11 Bg 988  
21 Bg 864 -64 Bg 928  
22 Bg 847 -25 Bg 872  
23 Bg 589   Bg    
24 Bg 227 10 Bg 217  
25 Bu 3139 40 Bu 3099  
26 Bu 3053 8 Bu 3045  
27 Bu 3040 21 Bu 3019  
28 Bu 3028 75 Bu 2953  
29 Bu 1632 3 Bu 1629  
30 Bu 1420 -12 Bu 1432  
31 Bu 1279 -16 Bu 1295  
32 Bu 1235 -20 Bu 1255  
33 Bu 1135 -51 Bu 1186  
34 Bu 949 -14 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9857

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.