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)

QCISD/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3066 48 Ag 3018  
2 Ag 2954 24 Ag 2930  
3 Ag 1751 32 Ag 1719  
4 Ag 1399 -25 Ag 1424  
5 Ag 1356 -10 Ag 1366  
6 Ag 1266 -8 Ag 1274  
7 Ag 978 -26 Ag 1004  
8 Ag 677 -8 Ag 685  
9 Ag 513 -101 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 3032 42 Au 2990  
12 Au 1406 -15 Au 1421  
13 Au 928 -183 Au 1111  
14 Au 341 2 Au 339  
15 Au 123        
16 Au 60 12 Au 48  
17 Bg 3032 54 Bg 2978  
18 Bg 1410 -14 Bg 1424  
19 Bg 1031 -78 Bg 1109  
20 Bg 601 63 Bg 538  
21 Bg 121 -119 Bg 240  
22 Bu 3067 56 Bu 3011  
23 Bu 2953 27 Bu 2926  
24 Bu 1732 14 Bu 1718  
25 Bu 1399 -22 Bu 1421  
26 Bu 1338 -15 Bu 1353  
27 Bu 1100 -11 Bu 1111  
28 Bu 890 -37 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9594

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.