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)

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3046 28 Ag 3018  
2 Ag 2946 16 Ag 2930  
3 Ag 1734 15 Ag 1719  
4 Ag 1426 2 Ag 1424  
5 Ag 1361 -5 Ag 1366  
6 Ag 1234 -40 Ag 1274  
7 Ag 984 -20 Ag 1004  
8 Ag 659 -26 Ag 685  
9 Ag 505 -109 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 2998 8 Au 2990  
12 Au 1425 4 Au 1421  
13 Au 936 -175 Au 1111  
14 Au 340 1 Au 339  
15 Au 110        
16 Au 52 4 Au 48  
17 Bg 2998 20 Bg 2978  
18 Bg 1430 6 Bg 1424  
19 Bg 1041 -68 Bg 1109  
20 Bg 609 71 Bg 538  
21 Bg 105 -135 Bg 240  
22 Bu 3046 35 Bu 3011  
23 Bu 2946 20 Bu 2926  
24 Bu 1735 17 Bu 1718  
25 Bu 1427 6 Bu 1421  
26 Bu 1355 2 Bu 1353  
27 Bu 1100 -11 Bu 1111  
28 Bu 882 -45 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9663

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.