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)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2993 -25 Ag 3018  
2 Ag 2908 -22 Ag 2930  
3 Ag 1772 53 Ag 1719  
4 Ag 1463 39 Ag 1424  
5 Ag 1418 52 Ag 1366  
6 Ag 1229 -45 Ag 1274  
7 Ag 1014 10 Ag 1004  
8 Ag 648 -37 Ag 685  
9 Ag 533 -81 Ag 614  
10 Ag 362 -7 Ag 369  
11 Au 2957 -33 Au 2990  
12 Au 1480 59 Au 1421  
13 Au 1004 -107 Au 1111  
14 Au 386 47 Au 339  
15 Au 118        
16 Au 70 22 Au 48  
17 Bg 2957 -21 Bg 2978  
18 Bg 1484 60 Bg 1424  
19 Bg 1098 -11 Bg 1109  
20 Bg 661 123 Bg 538  
21 Bg 99 -141 Bg 240  
22 Bu 2993 -18 Bu 3011  
23 Bu 2907 -19 Bu 2926  
24 Bu 1751 33 Bu 1718  
25 Bu 1465 44 Bu 1421  
26 Bu 1417 64 Bu 1353  
27 Bu 1123 12 Bu 1111  
28 Bu 887 -40 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 244 -6 Bu 250  
The calculated vibrational frequencies were scaled by 0.9026

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.