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

Calculated Frequencies for C3H3 (Propargyl radical) 2B1 Cs 2B1 CS

InChI=1S/C3H3/c1-3-2/h1H,2H2 INChIKey=DITHIFQMPPCBCU-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM3 freq
PM6 freq
composite G3 freq
G3MP2 freq
G4 freq
CBS-Q freq
molecular mechanics DREIDING 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq freq freq
ROHF         freq freq freq freq         freq freq       freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
SVWN   freq     freq   freq         freq            
BLYP freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
B1B95 freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq freq
B3LYPultrafine         freq   freq             freq     freq  
B3PW91 freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
M06-2X     freq   freq                          
PBEPBE freq freq     freq freq freq freq freq freq freq   freq freq       freq
PBEPBEultrafine         freq                          
PBE1PBE         freq                          
HSEh1PBE   freq     freq   freq             freq        
TPSSh         freq   freq     freq       freq        
wB97X-D     freq   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq freq freq   freq freq freq   freq   freq
MP2=FULL freq freq     freq freq freq freq freq       freq          
MP3         freq   freq                      
MP3=FULL         freq                          
MP4         freq                          
B2PLYP         freq   freq             freq        
B2PLYP=FULL   freq     freq   freq                      
B2PLYP=FULLultrafine         freq                          
Configuration interaction CID         freq                          
CISD         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq       freq          
Coupled Cluster CCD         freq                          
CCSD         freq                          
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF freq freq freq freq freq freq
density functional B1B95 freq freq        
B3LYP freq freq freq freq freq freq
Moller Plesset perturbation MP2 freq freq freq freq 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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