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 CH3COF (Acetyl fluoride) 1A' NULL 1A' NULL

InChI=1S/C2H3FO/c1-2(3)4/h1H3 INChIKey=JUCMRTZQCZRJDC-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 15.


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 PM6 freq
composite 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 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
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 freq
B3LYP 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 freq
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq
M06-2X     freq   freq         freq       freq   freq  
PBEPBE freq freq freq freq 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 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 freq 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  
MP3         freq                        
MP3=FULL         freq   freq                    
MP4         freq1                        
B2PLYP         freq         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   freq     freq1 freq freq freq freq freq       freq   freq  
Coupled Cluster CCD         freq1                        
CCSD         freq         freq       freq   freq  
CCSD=FULL         freq                 freq      
CCSD(T)         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 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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