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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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)

AM1

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3018 Ag 3018  
2   -2930 Ag 2930  
3   -1719 Ag 1719  
4   -1424 Ag 1424  
5   -1366 Ag 1366  
6   -1274 Ag 1274  
7   -1004 Ag 1004  
8   -685 Ag 685  
9   -614 Ag 614  
10   -369 Ag 369  
11   -2990 Au 2990  
12   -1421 Au 1421  
13   -1111 Au 1111  
14   -339 Au 339  
         
16   -48 Au 48  
17   -2978 Bg 2978  
18   -1424 Bg 1424  
19   -1109 Bg 1109  
20   -538 Bg 538  
21   -240 Bg 240  
22   -3011 Bu 3011  
23   -2926 Bu 2926  
24   -1718 Bu 1718  
25   -1421 Bu 1421  
26   -1353 Bu 1353  
27   -1111 Bu 1111  
28   -927 Bu 927  
29   -534 Bu 534  
30   -250 Bu 250  
The calculated vibrational frequencies were scaled by 0.9535

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.