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)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3020 2 Ag 3018  
2 Ag 2920 -10 Ag 2930  
3 Ag 1621 -98 Ag 1719  
4 Ag 1466 42 Ag 1424  
5 Ag 1407 41 Ag 1366  
6 Ag 1272 -2 Ag 1274  
7 Ag 1011 7 Ag 1004  
8 Ag 667 -18 Ag 685  
9 Ag 516 -98 Ag 614  
10 Ag 356 -13 Ag 369  
11 Au 2987 -3 Au 2990  
12 Au 1465 44 Au 1421  
13 Au 988 -123 Au 1111  
14 Au 343 4 Au 339  
15 Au 115        
16 Au 58 10 Au 48  
17 Bg 2986 8 Bg 2978  
18 Bg 1467 43 Bg 1424  
19 Bg 1059 -50 Bg 1109  
20 Bg 596 58 Bg 538  
21 Bg 115 -125 Bg 240  
22 Bu 3020 9 Bu 3011  
23 Bu 2920 -6 Bu 2926  
24 Bu 1597 -121 Bu 1718  
25 Bu 1468 47 Bu 1421  
26 Bu 1406 53 Bu 1353  
27 Bu 1131 20 Bu 1111  
28 Bu 912 -15 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.9636

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.