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)

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 51 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3035 -19 Ag 3054  
4 Ag 3026 37 Ag 2989  
5 Ag 1619 -8 Ag 1627  
6 Ag 1569 -10 Ag 1579  
7 Ag 1372 -28 Ag 1400  
8 Ag 1270 -18 Ag 1288  
9 Ag 1257 37 Ag 1220  
10 Ag 1180 -12 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 432 -12 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1010 -3 Au 1013  
15 Au 915 -26 Au 941  
16 Au 867 -34 Au 901  
17 Au 679 -4 Au 683  
18 Au 247   Au    
19 Au 97 7 Au 90  
20 Bg 976 -12 Bg 988  
21 Bg 874 -54 Bg 928  
22 Bg 854 -18 Bg 872  
23 Bg 590   Bg    
24 Bg 224 7 Bg 217  
25 Bu 3136 37 Bu 3099  
26 Bu 3046 1 Bu 3045  
27 Bu 3040 21 Bu 3019  
28 Bu 3027 74 Bu 2953  
29 Bu 1620 -9 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1269 -26 Bu 1295  
32 Bu 1225 -30 Bu 1255  
33 Bu 1129 -57 Bu 1186  
34 Bu 945 -18 Bu 963  
35 Bu 522 -68 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9909

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.