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 C4H6O2 (2,3-Butanedione)

CID/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3047 29 Ag 3018  
2 Ag 2946 16 Ag 2930  
3 Ag 1809 90 Ag 1719  
4 Ag 1436 12 Ag 1424  
5 Ag 1392 26 Ag 1366  
6 Ag 1281 7 Ag 1274  
7 Ag 1001 -3 Ag 1004  
8 Ag 684 -1 Ag 685  
9 Ag 522 -92 Ag 614  
10 Ag 353 -16 Ag 369  
11 Au 3012 22 Au 2990  
12 Au 1436 15 Au 1421  
13 Au 955 -156 Au 1111  
14 Au 351 12 Au 339  
15 Au 122        
16 Au 53 5 Au 48  
17 Bg 3012 34 Bg 2978  
18 Bg 1440 16 Bg 1424  
19 Bg 1059 -50 Bg 1109  
20 Bg 614 76 Bg 538  
21 Bg 121 -119 Bg 240  
22 Bu 3047 36 Bu 3011  
23 Bu 2945 19 Bu 2926  
24 Bu 1794 76 Bu 1718  
25 Bu 1437 16 Bu 1421  
26 Bu 1379 26 Bu 1353  
27 Bu 1116 5 Bu 1111  
28 Bu 905 -22 Bu 927  
29 Bu 531 -3 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.9291

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.