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)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3050 32 Ag 3018  
2 A 3012 82 Ag 2930  
3 A 2942 1223 Ag 1719  
4 A 1693 269 Ag 1424  
5 A 1452 86 Ag 1366  
6 A 1426 152 Ag 1274  
7 A 1336 332 Ag 1004  
8 A 1196 511 Ag 685  
9 A 995 381 Ag 614  
10 A 944 575 Ag 369  
11 A 658 -2332 Au 2990  
12 A 549 -872 Au 1421  
13 A 395 -716 Au 1111  
14 A 387 48 Au 339  
15 A 150        
16 A 15 -33 Au 48  
17 B 3049 71 Bg 2978  
18 B 3012 1588 Bg 1424  
19 B 2941 1832 Bg 1109  
20 B 1705 1167 Bg 538  
21 B 1456 1216 Bg 240  
22 B 1422 -1589 Bu 3011  
23 B 1334 -1592 Bu 2926  
24 B 1101 -617 Bu 1718  
25 B 1065 -356 Bu 1421  
26 B 950 -403 Bu 1353  
27 B 656 -455 Bu 1111  
28 B 515 -412 Bu 927  
29 B 300 -234 Bu 534  
30 B 74 -176 Bu 250  
The calculated vibrational frequencies were scaled by 0.982

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.