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)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3105 20 Ag 3085  
2 Ag 3024 -30 Ag 3054  
3 Ag 3017 -37 Ag 3054  
4 Ag 3012 23 Ag 2989  
5 Ag 1647 20 Ag 1627  
6 Ag 1585 6 Ag 1579  
7 Ag 1381 -19 Ag 1400  
8 Ag 1281 -7 Ag 1288  
9 Ag 1264 44 Ag 1220  
10 Ag 1178 -14 Ag 1192  
11 Ag 912 -22 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 336 -19 Ag 355  
14 Au 1011 -2 Au 1013  
15 Au 925 -16 Au 941  
16 Au 881 -20 Au 901  
17 Au 681 -2 Au 683  
18 Au 243   Au    
19 Au 94 4 Au 90  
20 Bg 980 -8 Bg 988  
21 Bg 886 -42 Bg 928  
22 Bg 859 -13 Bg 872  
23 Bg 588   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3105 6 Bu 3099  
26 Bu 3027 -18 Bu 3045  
27 Bu 3020 1 Bu 3019  
28 Bu 3012 59 Bu 2953  
29 Bu 1637 8 Bu 1629  
30 Bu 1411 -21 Bu 1432  
31 Bu 1276 -19 Bu 1295  
32 Bu 1234 -21 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9544

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.