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Calculated Frequencies for AsH3 (Arsine) 1A1 C3v

19 07 18 15 43
InChI=1S/AsH3/h1H3 INChIKey=RBFQJDQYXXHULB-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 PM3 freq
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freqR

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
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 freqR freq freq freq   freq freq   freqR freqR
B1B95 freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
B3LYP freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR
B3LYPultrafine   freq     freq freq freq freq   freqR freqR freq freq freq   freq freq   freqR freqR
B3PW91 freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
mPW1PW91 freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
PBEPBE freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
PBEPBEultrafine   freq     freq freq freq freq   freqR freqR freq freq freq   freq freq   freqR freqR
PBE1PBE freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
HSEh1PBE freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
TPSSh freqR freq freq freq freq freq freq freq freqR freqR freqR freq freq freq freqR freq freq freqR freqR freqR
wB97X-D freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B97D3 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR
MP2=FULL freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR
MP3         freq   freq         freq freq freq            
MP3=FULL         freq   freq         freq freq freq            
MP4   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 freqR freq freq freq   freq freq   freqR freqR
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq   freqR freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq         freq freq
CISD   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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq 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 freq freq freq
Coupled Cluster CCD   freq freq 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      
CCSD=FULL         freq         freq freq freq freq freq   freq freq      
CCSD(T)   freq     freq freq freq freq freq freq   freq freq freq   freq freq      
CCSD(T)=FULL         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 daug-cc-pVDZ 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
ROHF             freq    
density functional LSDA             freqR    
BLYP             freqR   freqR
B1B95             freqR   freqR
B3LYP freq   freq   freq freq freqR   freqR
B3LYPultrafine             freqR   freqR
B3PW91             freqR   freqR
mPW1PW91             freqR   freqR
M06-2X             freqR   freqR
PBEPBE             freqR   freqR
PBEPBEultrafine             freqR   freqR
PBE1PBE             freqR   freqR
HSEh1PBE             freqR   freqR
TPSSh             freqR   freqR
wB97X-D freqR   freqR   freqR freqR freqR   freqR
B97D3             freqR   freqR
Moller Plesset perturbation MP2 freq   freq   freq freq freqR   freqR
MP2=FULL             freqR   freqR
MP3             freq    
MP3=FULL             freq    
MP4             freq    
MP4=FULL             freq    
B2PLYP             freqR   freqR
B2PLYP=FULL             freqR   freqR
B2PLYP=FULLultrafine             freqR   freqR
Configuration interaction CID             freq   freq
CISD             freq   freq
Quadratic configuration interaction QCISD             freq   freq
QCISD(T)             freq   freq
QCISD(T)=FULL             freq   freq
Coupled Cluster CCD             freq   freq
CCSD             freq   freq
CCSD=FULL             freq   freq
CCSD(T)             freq   freq
CCSD(T)=FULL             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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