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/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2989 -29 Ag 3018  
2 Ag 2898 -32 Ag 2930  
3 Ag 1823 104 Ag 1719  
4 Ag 1436 12 Ag 1424  
5 Ag 1398 32 Ag 1366  
6 Ag 1281 7 Ag 1274  
7 Ag 1009 5 Ag 1004  
8 Ag 676 -9 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 351 -18 Ag 369  
11 Au 2952 -38 Au 2990  
12 Au 1442 21 Au 1421  
13 Au 968 -143 Au 1111  
14 Au 359 20 Au 339  
15 Au 130        
16 Au 46 -2 Au 48  
17 Bg 2952 -26 Bg 2978  
18 Bg 1446 22 Bg 1424  
19 Bg 1079 -30 Bg 1109  
20 Bg 621 83 Bg 538  
21 Bg 131 -109 Bg 240  
22 Bu 2989 -22 Bu 3011  
23 Bu 2898 -28 Bu 2926  
24 Bu 1801 83 Bu 1718  
25 Bu 1436 15 Bu 1421  
26 Bu 1387 34 Bu 1353  
27 Bu 1119 8 Bu 1111  
28 Bu 895 -32 Bu 927  
29 Bu 536 2 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9104

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.