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)

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 29 Ag 3085  
2 Ag 3030 -24 Ag 3054  
3 Ag 3019 -35 Ag 3054  
4 Ag 3013 24 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1589 10 Ag 1579  
7 Ag 1384 -16 Ag 1400  
8 Ag 1277 -11 Ag 1288  
9 Ag 1264 44 Ag 1220  
10 Ag 1177 -15 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 1014 1 Au 1013  
15 Au 929 -12 Au 941  
16 Au 883 -18 Au 901  
17 Au 679 -4 Au 683  
18 Au 244   Au    
19 Au 95 5 Au 90  
20 Bg 983 -5 Bg 988  
21 Bg 887 -41 Bg 928  
22 Bg 857 -15 Bg 872  
23 Bg 588   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3114 15 Bu 3099  
26 Bu 3030 -15 Bu 3045  
27 Bu 3024 5 Bu 3019  
28 Bu 3012 59 Bu 2953  
29 Bu 1641 12 Bu 1629  
30 Bu 1414 -18 Bu 1432  
31 Bu 1275 -20 Bu 1295  
32 Bu 1230 -25 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 941 -22 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9483

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.