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)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3085 Ag 3085  
2   -3054 Ag 3054  
3   -3054 Ag 3054  
4   -2989 Ag 2989  
5   -1627 Ag 1627  
6   -1579 Ag 1579  
7   -1400 Ag 1400  
8   -1288 Ag 1288  
9   -1220 Ag 1220  
10   -1192 Ag 1192  
11   -934 Ag 934  
12   -444 Ag 444  
13   -355 Ag 355  
14   -1013 Au 1013  
15   -941 Au 941  
16   -901 Au 901  
17   -683 Au 683  
18     Au    
19   -90 Au 90  
20   -988 Bg 988  
21   -928 Bg 928  
22   -872 Bg 872  
23     Bg    
24   -217 Bg 217  
25   -3099 Bu 3099  
26   -3045 Bu 3045  
27   -3019 Bu 3019  
28   -2953 Bu 2953  
29   -1629 Bu 1629  
30   -1432 Bu 1432  
31   -1295 Bu 1295  
32   -1255 Bu 1255  
33   -1186 Bu 1186  
34   -963 Bu 963  
35   -590 Bu 590  
36   -170 Bu 170  
The calculated vibrational frequencies were scaled by 0.9406

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.