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)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3014 -4 Ag 3018  
2 Ag 2906 -24 Ag 2930  
3 Ag 1722 3 Ag 1719  
4 Ag 1453 29 Ag 1424  
5 Ag 1414 48 Ag 1366  
6 Ag 1287 13 Ag 1274  
7 Ag 1023 19 Ag 1004  
8 Ag 676 -9 Ag 685  
9 Ag 525 -89 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 2981 -9 Au 2990  
12 Au 1456 35 Au 1421  
13 Au 1000 -111 Au 1111  
14 Au 364 25 Au 339  
15 Au 111        
16 Au 50 2 Au 48  
17 Bg 2980 2 Bg 2978  
18 Bg 1459 35 Bg 1424  
19 Bg 1088 -21 Bg 1109  
20 Bg 628 90 Bg 538  
21 Bg 108 -132 Bg 240  
22 Bu 3015 4 Bu 3011  
23 Bu 2905 -21 Bu 2926  
24 Bu 1688 -30 Bu 1718  
25 Bu 1455 34 Bu 1421  
26 Bu 1411 58 Bu 1353  
27 Bu 1134 23 Bu 1111  
28 Bu 919 -8 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.8999

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.