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Calculated Frequencies for CH3CH2CH2CH3 (Butane) 1Ag Anti

19 07 18 15 43
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 19, 18, 26


Click on an entry for details.
An R subscript indicates raman activity data is available.
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 G3 freqR
G3B3 freq
G4 freq
CBS-Q freqR
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 aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freq freq
density functional LSDA freq freq freq freq freq 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 freq   freq freq   freq    
B1B95 freq freq 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 freq freq freq freq  
B3LYPultrafine   freq     freq freq freq freq   freq freq freq freq freq   freq freq        
B3PW91 freq freq 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   freq freq   freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq        
PBEPBE freq freq freq 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   freq freq        
PBE1PBE freq 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   freq freq        
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq      
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq      
B97D3 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq     freqR
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 aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq 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 freq freq freq freq freq freq freq freq   freq  
MP3         freq   freq       freq freq freq                
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq          
MP4   freq     freq       freq   dnf freq freq freq   freq          
MP4=FULL   freq     freq       freq   freq   freq freq   freq          
B2PLYP freq freq 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 freq        
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR   freq freq        
Configuration interaction CID   freq freq freq freq     freq     freq   freq                
CISD   freq freq freq 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 aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq dnf        
QCISD(T)         freq     freq     freq freq freq freq   freq dnf        
QCISD(T)=FULL         freq   freq           freq   dnf     dnf      
QCISD(TQ)         freq                     dnf          
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq     freq dnf        
CCSD         freq         freq freq freq freq freq dnf freq dnf dnf      
CCSD=FULL         freq         freq freq freq freq freq dnf freq   dnf      
CCSD(T)         freq freq freq freq freq freq   freq freq freq   freq dnf dnf      
CCSD(T)=FULL         freq             freq freq   dnf freq   dnf      
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 aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF freqR freqR freqR freqR freqR freqR     freq
density functional LSDA                 freq
BLYP                 freq
B1B95 freq freq             freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP4                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CISD                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD(T)                 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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