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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III.B.1. (XIII.B.1.)

Calculated Frequencies for C4H6OS (2,5-dihydrothiophene-3-ol) 1A C1 1A C1

InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1,5H,2-3H2 INChIKey=ZAPZCYLRLRKDDD-UHFFFAOYSA-N


Click on an entry for details.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq
composite G3B3 freq
G4 freq

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   freq     freq   freq       freq freq        
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq  
SVWN                       freq        
BLYP         freq                      
B3LYP   freq     freq   freq     freq   freq       freq
B3LYPultrafine                               freq
TPSSh         freq   freq     freq       freq    
wB97X-D     freq   freq   freq   freq     freq freq freq   freq
B97D3   freq     freq       freq             freq
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   freq     freq   freq freq       freq        
MP3=FULL         freq   freq                  
B2PLYP                           freq    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 freq freq        
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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