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 CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A' Cs 1A C1

InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 30.


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 AM1 freq
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
SVWN   freq     freq freq freq freq freq freq   freq freq freq freq
BLYP 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 freq
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
B3LYPultrafine   freq     freq freq freq freq     freq freq freq freq freq
B3PW91 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 freq
M06-2X freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
PBEPBEultrafine   freq     freq freq freq freq     freq freq freq freq freq
PBE1PBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
HSEh1PBE freq freq freq freq freq freq   freq freq freq freq freq freq freq freq
TPSSh   freq freq freq freq freq freq freq   freq freq 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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 freq freq freq freq freq freq freq
MP3         freq   freq       freq freq freq    
MP3=FULL         freq   freq       freq freq freq    
MP4   freq     freq       freq     freq freq freq  
MP4=FULL   freq     freq       freq     freq      
B2PLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
Configuration interaction CID   freq freq freq freq     freq              
CISD   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq  
QCISD(T)         freq           freq freq      
QCISD(T)=FULL         freq   freq         freq      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq  
CCSD         freq           freq freq freq    
CCSD=FULL         freq           freq freq      
CCSD(T)         freq           freq freq      
CCSD(T)=FULL         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) 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
hartree fock HF freq freq freq freq freq freq
density functional 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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