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)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3121 36 Ag 3085  
2 Ag 3034 -20 Ag 3054  
3 Ag 3027 -27 Ag 3054  
4 Ag 3020 31 Ag 2989  
5 Ag 1640 13 Ag 1627  
6 Ag 1578 -1 Ag 1579  
7 Ag 1373 -27 Ag 1400  
8 Ag 1270 -18 Ag 1288  
9 Ag 1256 36 Ag 1220  
10 Ag 1173 -19 Ag 1192  
11 Ag 906 -28 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1005 -8 Au 1013  
15 Au 922 -19 Au 941  
16 Au 888 -13 Au 901  
17 Au 676 -7 Au 683  
18 Au 241   Au    
19 Au 94 4 Au 90  
20 Bg 975 -13 Bg 988  
21 Bg 893 -35 Bg 928  
22 Bg 859 -13 Bg 872  
23 Bg 585   Bg    
24 Bg 211 -6 Bg 217  
25 Bu 3121 22 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3030 11 Bu 3019  
28 Bu 3021 68 Bu 2953  
29 Bu 1630 1 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1267 -28 Bu 1295  
32 Bu 1223 -32 Bu 1255  
33 Bu 1116 -70 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9518

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.