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)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3162 77 Ag 3085  
2 Ag 3070 16 Ag 3054  
3 Ag 3065 11 Ag 3054  
4 Ag 3023 34 Ag 2989  
5 Ag 1617 -10 Ag 1627  
6 Ag 1581 2 Ag 1579  
7 Ag 1373 -27 Ag 1400  
8 Ag 1244 -44 Ag 1288  
9 Ag 1244 24 Ag 1220  
10 Ag 1134 -58 Ag 1192  
11 Ag 883 -51 Ag 934  
12 Ag 404 -40 Ag 444  
13 Ag 316 -39 Ag 355  
14 Au 1006 -7 Au 1013  
15 Au 941 -0 Au 941  
16 Au 872 -29 Au 901  
17 Au 660 -23 Au 683  
18 Au 229   Au    
19 Au 84 -6 Au 90  
20 Bg 986 -2 Bg 988  
21 Bg 873 -55 Bg 928  
22 Bg 822 -50 Bg 872  
23 Bg 568   Bg    
24 Bg 187 -30 Bg 217  
25 Bu 3162 63 Bu 3099  
26 Bu 3068 23 Bu 3045  
27 Bu 3062 43 Bu 3019  
28 Bu 3022 69 Bu 2953  
29 Bu 1625 -4 Bu 1629  
30 Bu 1399 -33 Bu 1432  
31 Bu 1251 -44 Bu 1295  
32 Bu 1200 -55 Bu 1255  
33 Bu 1081 -105 Bu 1186  
34 Bu 915 -48 Bu 963  
35 Bu 487 -103 Bu 590  
36 Bu 132 -38 Bu 170  
The calculated vibrational frequencies were scaled by 0.8789

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.