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)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 32 Ag 3085  
2 Ag 3027 -27 Ag 3054  
3 Ag 3018 -36 Ag 3054  
4 Ag 3008 19 Ag 2989  
5 Ag 1619 -8 Ag 1627  
6 Ag 1549 -30 Ag 1579  
7 Ag 1375 -25 Ag 1400  
8 Ag 1277 -11 Ag 1288  
9 Ag 1256 36 Ag 1220  
10 Ag 1173 -19 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 980 -33 Au 1013  
15 Au 897 -44 Au 941  
16 Au 835 -66 Au 901  
17 Au 659 -24 Au 683  
18 Au 230   Au    
19 Au 87 -3 Au 90  
20 Bg 953 -35 Bg 988  
21 Bg 834 -94 Bg 928  
22 Bg 808 -64 Bg 872  
23 Bg 569   Bg    
24 Bg 186 -31 Bg 217  
25 Bu 3117 18 Bu 3099  
26 Bu 3027 -18 Bu 3045  
27 Bu 3019 0 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1603 -26 Bu 1629  
30 Bu 1410 -22 Bu 1432  
31 Bu 1268 -27 Bu 1295  
32 Bu 1232 -23 Bu 1255  
33 Bu 1112 -74 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9503

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.