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)

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 29 Ag 3085  
2 Ag 3029 -25 Ag 3054  
3 Ag 3022 -32 Ag 3054  
4 Ag 3016 27 Ag 2989  
5 Ag 1645 18 Ag 1627  
6 Ag 1583 4 Ag 1579  
7 Ag 1374 -26 Ag 1400  
8 Ag 1273 -15 Ag 1288  
9 Ag 1260 40 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 907 -27 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 932 -9 Au 941  
16 Au 893 -8 Au 901  
17 Au 685 2 Au 683  
18 Au 245   Au    
19 Au 93 3 Au 90  
20 Bg 986 -2 Bg 988  
21 Bg 898 -30 Bg 928  
22 Bg 867 -5 Bg 872  
23 Bg 592   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3114 15 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3025 6 Bu 3019  
28 Bu 3016 63 Bu 2953  
29 Bu 1635 6 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1225 -30 Bu 1255  
33 Bu 1118 -68 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9567

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.