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)

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 32 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3025 -29 Ag 3054  
4 Ag 3018 29 Ag 2989  
5 Ag 1639 12 Ag 1627  
6 Ag 1580 1 Ag 1579  
7 Ag 1376 -24 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1175 -17 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 930 -11 Au 941  
16 Au 890 -11 Au 901  
17 Au 684 1 Au 683  
18 Au 244   Au    
19 Au 95 5 Au 90  
20 Bg 985 -3 Bg 988  
21 Bg 895 -33 Bg 928  
22 Bg 867 -5 Bg 872  
23 Bg 592   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3117 18 Bu 3099  
26 Bu 3033 -12 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3018 65 Bu 2953  
29 Bu 1631 2 Bu 1629  
30 Bu 1405 -27 Bu 1432  
31 Bu 1272 -23 Bu 1295  
32 Bu 1228 -27 Bu 1255  
33 Bu 1119 -67 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9631

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.