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)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3053 35 Ag 3018  
2 Ag 2926 -4 Ag 2930  
3 Ag 1513 -206 Ag 1719  
4 Ag 1444 20 Ag 1424  
5 Ag 1399 33 Ag 1366  
6 Ag 1249 -25 Ag 1274  
7 Ag 992 -12 Ag 1004  
8 Ag 653 -32 Ag 685  
9 Ag 505 -109 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 3018 28 Au 2990  
12 Au 1451 30 Au 1421  
13 Au 982 -129 Au 1111  
14 Au 337 -2 Au 339  
15 Au 104        
16 Au 58 10 Au 48  
17 Bg 3018 40 Bg 2978  
18 Bg 1454 30 Bg 1424  
19 Bg 1061 -48 Bg 1109  
20 Bg 591 53 Bg 538  
21 Bg 103 -137 Bg 240  
22 Bu 3053 42 Bu 3011  
23 Bu 2925 -1 Bu 2926  
24 Bu 1505 -213 Bu 1718  
25 Bu 1449 28 Bu 1421  
26 Bu 1399 46 Bu 1353  
27 Bu 1118 7 Bu 1111  
28 Bu 899 -28 Bu 927  
29 Bu 509 -25 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9631

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.