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)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3096 78 Ag 3018  
2 Ag 2969 39 Ag 2930  
3 Ag 1723 4 Ag 1719  
4 Ag 1362 -62 Ag 1424  
5 Ag 1315 -51 Ag 1366  
6 Ag 1230 -44 Ag 1274  
7 Ag 958 -46 Ag 1004  
8 Ag 668 -17 Ag 685  
9 Ag 503 -111 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 3040 50 Au 2990  
12 Au 1363 -58 Au 1421  
13 Au 891 -220 Au 1111  
14 Au 331 -8 Au 339  
15 Au 105        
16 Au 43 -5 Au 48  
17 Bg 3040 62 Bg 2978  
18 Bg 1370 -54 Bg 1424  
19 Bg 1009 -100 Bg 1109  
20 Bg 600 62 Bg 538  
21 Bg 87 -153 Bg 240  
22 Bu 3097 86 Bu 3011  
23 Bu 2969 43 Bu 2926  
24 Bu 1728 10 Bu 1718  
25 Bu 1362 -59 Bu 1421  
26 Bu 1299 -54 Bu 1353  
27 Bu 1089 -22 Bu 1111  
28 Bu 876 -51 Bu 927  
29 Bu 517 -17 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9942

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.