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Calculated Frequencies for AlH3 (aluminum trihydride) 1A1' D3h

19 07 18 15 43
InChI=1S/Al.3H INChIKey=AZDRQVAHHNSJOQ-UHFFFAOYSA-N


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 G2 freq
G3 freq
G3B3 freq
G3MP2 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) 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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq 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 freq          
BLYP 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          
B3LYP 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          
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 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          
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          
HSEh1PBE 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          
wB97X-D 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         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 cc-pCVDZ cc-pCVTZ 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 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 freq     freq freq 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          
B2PLYP=FULL 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 freqR freqR   freq freq          
Configuration interaction CID   freq freq freq freq     freq           freq                
CISD   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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq      
QCISD(T)         freq freq freq freq       freq freq freq   freq freq   freq      
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq        
QCISD(TQ)         freq   freq           freq freq freq freq freq       freq  
QCISD(TQ)=FULL         freq   freq           freq freq freq freq freq dnf     freq  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq      
CCSD         freq freq freq freq   freq   freq freq freq freq freq freq freq freq   freq  
CCSD=FULL         freq         freq   freq freq freq freq freq freq freq     freq  
CCSD(T)         freq freq freq freq       freq freq freq freq freq freq freq freq freq freq  
CCSD(T)=FULL         freq             freq freq 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 cc-pCVDZ cc-pCVTZ 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 freq freq freq freq freq freq     freq
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq 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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