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 C4H6O2 (2,3-Butanedione)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3067 49 Ag 3018  
2 Ag 2958 28 Ag 2930  
3 Ag 1702 -17 Ag 1719  
4 Ag 1408 -16 Ag 1424  
5 Ag 1335 -31 Ag 1366  
6 Ag 1215 -59 Ag 1274  
7 Ag 971 -33 Ag 1004  
8 Ag 647 -38 Ag 685  
9 Ag 496 -118 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3012 22 Au 2990  
12 Au 1413 -8 Au 1421  
13 Au 918 -193 Au 1111  
14 Au 333 -6 Au 339  
15 Au 108        
16 Au 47 -1 Au 48  
17 Bg 3012 34 Bg 2978  
18 Bg 1418 -6 Bg 1424  
19 Bg 1029 -80 Bg 1109  
20 Bg 604 66 Bg 538  
21 Bg 99 -141 Bg 240  
22 Bu 3067 56 Bu 3011  
23 Bu 2958 32 Bu 2926  
24 Bu 1712 -6 Bu 1718  
25 Bu 1408 -13 Bu 1421  
26 Bu 1332 -21 Bu 1353  
27 Bu 1089 -22 Bu 1111  
28 Bu 864 -63 Bu 927  
29 Bu 517 -17 Bu 534  
30 Bu 229 -21 Bu 250  
The calculated vibrational frequencies were scaled by 0.9945

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.