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/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3077 59 Ag 3018  
2 A 3015 85 Ag 2930  
3 A 2939 1220 Ag 1719  
4 A 1759 335 Ag 1424  
5 A 1370 4 Ag 1366  
6 A 1352 78 Ag 1274  
7 A 1325 321 Ag 1004  
8 A 1233 548 Ag 685  
9 A 949 335 Ag 614  
10 A 875 506 Ag 369  
11 A 682 -2308 Au 2990  
12 A 511 -910 Au 1421  
13 A 354 -757 Au 1111  
14 A 317 -22 Au 339  
15 A 97        
16 A 48 0 Au 48  
17 B 3077 99 Bg 2978  
18 B 3015 1591 Bg 1424  
19 B 2939 1830 Bg 1109  
20 B 1765 1227 Bg 538  
21 B 1368 1128 Bg 240  
22 B 1359 -1652 Bu 3011  
23 B 1293 -1633 Bu 2926  
24 B 1093 -625 Bu 1718  
25 B 1000 -421 Bu 1421  
26 B 889 -464 Bu 1353  
27 B 589 -522 Bu 1111  
28 B 507 -420 Bu 927  
29 B 241 -293 Bu 534  
30 B 81 -169 Bu 250  
The calculated vibrational frequencies were scaled by 0.9813

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.