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)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3068 50 Ag 3018  
2 A 3011 81 Ag 2930  
3 A 2960 1241 Ag 1719  
4 A 1698 274 Ag 1424  
5 A 1439 73 Ag 1366  
6 A 1436 162 Ag 1274  
7 A 1361 357 Ag 1004  
8 A 1223 538 Ag 685  
9 A 980 366 Ag 614  
10 A 931 562 Ag 369  
11 A 648 -2342 Au 2990  
12 A 495 -926 Au 1421  
13 A 349 -762 Au 1111  
14 A 328 -11 Au 339  
15 A 108        
16 A 54 6 Au 48  
17 B 3068 90 Bg 2978  
18 B 3012 1588 Bg 1424  
19 B 2960 1851 Bg 1109  
20 B 1704 1166 Bg 538  
21 B 1444 1204 Bg 240  
22 B 1438 -1573 Bu 3011  
23 B 1358 -1568 Bu 2926  
24 B 1098 -620 Bu 1718  
25 B 1033 -388 Bu 1421  
26 B 873 -480 Bu 1353  
27 B 599 -512 Bu 1111  
28 B 520 -407 Bu 927  
29 B 231 -303 Bu 534  
30 B 104 -146 Bu 250  
The calculated vibrational frequencies were scaled by 0.9919

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.