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)

CCD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3064 46 Ag 3018  
2 Ag 2976 46 Ag 2930  
3 Ag 1698 -21 Ag 1719  
4 Ag 1502 78 Ag 1424  
5 Ag 1426 60 Ag 1366  
6 Ag 1238 -36 Ag 1274  
7 Ag 1012 8 Ag 1004  
8 Ag 651 -34 Ag 685  
9 Ag 538 -76 Ag 614  
10 Ag 363 -6 Ag 369  
11 Au 3034 44 Au 2990  
12 Au 1513 92 Au 1421  
13 Au 1013 -98 Au 1111  
14 Au 379 40 Au 339  
15 Au 124        
16 Au 79 31 Au 48  
17 Bg 3034 56 Bg 2978  
18 Bg 1516 92 Bg 1424  
19 Bg 1097 -12 Bg 1109  
20 Bg 654 116 Bg 538  
21 Bg 107 -133 Bg 240  
22 Bu 3064 53 Bu 3011  
23 Bu 2976 50 Bu 2926  
24 Bu 1686 -32 Bu 1718  
25 Bu 1503 82 Bu 1421  
26 Bu 1426 73 Bu 1353  
27 Bu 1130 19 Bu 1111  
28 Bu 893 -34 Bu 927  
29 Bu 523 -11 Bu 534  
30 Bu 239 -11 Bu 250  
The calculated vibrational frequencies were scaled by 0.9723

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.